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.hatnote{display:none!important}}</style><div role="note" class="hatnote navigation-not-searchable">This article is about chemistry software. For other software, see <a href="/wiki/Spartan_(disambiguation)" class="mw-disambig" title="Spartan (disambiguation)">Spartan (disambiguation)</a>.</div> <style data-mw-deduplicate="TemplateStyles:r1257001546">.mw-parser-output .infobox-subbox{padding:0;border:none;margin:-3px;width:auto;min-width:100%;font-size:100%;clear:none;float:none;background-color:transparent}.mw-parser-output .infobox-3cols-child{margin:auto}.mw-parser-output .infobox .navbar{font-size:100%}@media screen{html.skin-theme-clientpref-night .mw-parser-output .infobox-full-data:not(.notheme)>div:not(.notheme)[style]{background:#1f1f23!important;color:#f8f9fa}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .infobox-full-data:not(.notheme) div:not(.notheme){background:#1f1f23!important;color:#f8f9fa}}@media(min-width:640px){body.skin--responsive .mw-parser-output .infobox-table{display:table!important}body.skin--responsive .mw-parser-output .infobox-table>caption{display:table-caption!important}body.skin--responsive .mw-parser-output .infobox-table>tbody{display:table-row-group}body.skin--responsive .mw-parser-output .infobox-table tr{display:table-row!important}body.skin--responsive .mw-parser-output .infobox-table th,body.skin--responsive .mw-parser-output .infobox-table td{padding-left:inherit;padding-right:inherit}}</style><table class="infobox vevent"><caption class="infobox-title summary">Spartan</caption><tbody><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File"><a href="/wiki/File:Spartan20logo.png" class="mw-file-description" title="Spartan'20 software logo"><img alt="Spartan'20 software logo" src="//upload.wikimedia.org/wikipedia/commons/c/c0/Spartan20logo.png" decoding="async" width="223" height="37" class="mw-file-element" data-file-width="223" data-file-height="37" /></a></span></td></tr><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File/Frameless"><a href="/wiki/File:ScreenCaptureSpartan14.PNG" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/a/af/ScreenCaptureSpartan14.PNG/220px-ScreenCaptureSpartan14.PNG" decoding="async" width="220" height="167" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/a/af/ScreenCaptureSpartan14.PNG/330px-ScreenCaptureSpartan14.PNG 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/a/af/ScreenCaptureSpartan14.PNG/440px-ScreenCaptureSpartan14.PNG 2x" data-file-width="1248" data-file-height="948" /></a></span><div class="infobox-caption">Spartan graphical user interface</div></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Programmer" title="Programmer">Developer(s)</a></th><td class="infobox-data">Wavefunction, Inc.<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> & <a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Initial release</th><td class="infobox-data">1991<span class="noprint">; 33 years ago</span><span style="display:none"> (<span class="bday dtstart published updated">1991</span>)</span></td></tr><tr style="display: none;"><td colspan="2" class="infobox-full-data"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1257001546"></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_release_life_cycle" title="Software release life cycle">Stable release</a></th><td class="infobox-data"><div style="margin:0px;">Spartan'20 v.1.1 / 2021<span class="noprint">; 3 years ago</span><span style="display:none"> (<span class="bday dtstart published updated">2021</span>)</span></div></td></tr><tr style="display:none"><td colspan="2"> </td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Written in</th><td class="infobox-data"><a href="/wiki/C_(programming_language)" title="C (programming language)">C</a>, <a href="/wiki/C%2B%2B" title="C++">C++</a>, <a href="/wiki/Fortran" title="Fortran">Fortran</a>, <a href="/wiki/Qt_(software)" title="Qt (software)">Qt</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Operating_system" title="Operating system">Operating system</a></th><td class="infobox-data"><a href="/wiki/Microsoft_Windows" title="Microsoft Windows">Windows</a>, Mac <a href="/wiki/OS_X" class="mw-redirect" title="OS X">OS X</a>, <a href="/wiki/Linux" title="Linux">Linux</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Computing_platform" title="Computing platform">Platform</a></th><td class="infobox-data"><a href="/wiki/X86-64" title="X86-64">x86-64</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Available in</th><td class="infobox-data">English</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_categories#Categorization_approaches" title="Software categories">Type</a></th><td class="infobox-data"><a href="/wiki/Molecular_modelling" title="Molecular modelling">Molecular modelling</a>, <a href="/wiki/Computational_chemistry" title="Computational chemistry">computational chemistry</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_license" title="Software license">License</a></th><td class="infobox-data"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a> <a href="/wiki/Commercial_software" title="Commercial software">commercial software</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Website</th><td class="infobox-data"><span class="url"><a rel="nofollow" class="external text" href="http://www.wavefun.com">www<wbr />.wavefun<wbr />.com</a></span></td></tr></tbody></table> <p><b>Spartan</b> is a <a href="/wiki/Molecular_modelling" title="Molecular modelling">molecular modelling</a> and <a href="/wiki/Computational_chemistry" title="Computational chemistry">computational chemistry</a> application from Wavefunction.<sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> It contains code for <a href="/wiki/Molecular_mechanics" title="Molecular mechanics">molecular mechanics</a>, <a href="/wiki/Semi-empirical_quantum_chemistry_methods" class="mw-redirect" title="Semi-empirical quantum chemistry methods">semi-empirical methods</a>, <a href="/wiki/Ab_initio_quantum_chemistry_methods" title="Ab initio quantum chemistry methods"><i>ab initio</i> models</a>,<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional models</a>,<sup id="cite_ref-Hohenberg1964_4-0" class="reference"><a href="#cite_note-Hohenberg1964-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Post-Hartree%E2%80%93Fock" class="mw-redirect" title="Post-Hartree–Fock">post-Hartree–Fock</a> models,<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> and <a href="/wiki/Quantum_chemistry_composite_methods" title="Quantum chemistry composite methods">thermochemical recipes</a> including G3(MP2)<sup id="cite_ref-G3(MP2)_1998_6-0" class="reference"><a href="#cite_note-G3(MP2)_1998-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup> and T1.<sup id="cite_ref-T1_2009_7-0" class="reference"><a href="#cite_note-T1_2009-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> Quantum chemistry calculations in Spartan are powered by <a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a>.<sup id="cite_ref-qc.engine_8-0" class="reference"><a href="#cite_note-qc.engine-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup> </p><p>Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. <a href="/wiki/Molecular_mechanics" title="Molecular mechanics">Molecular mechanics</a> calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including <a href="/wiki/Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Hartree–Fock method</a> molecular orbital calculations, but especially calculations that include <a href="/wiki/Electronic_correlation" title="Electronic correlation">electronic correlation</a>, are more time-consuming in comparison. </p><p><a href="/wiki/Computational_chemistry" title="Computational chemistry">Quantum chemical calculations</a> are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on <a href="/wiki/Transition_state" title="Transition state">transition states</a>, or based on <a href="/wiki/Hammond%27s_postulate" title="Hammond's postulate">Hammond's postulate</a>,<sup id="cite_ref-9" class="reference"><a href="#cite_note-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup> by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of <a href="/wiki/Transition_state_theory" title="Transition state theory">transition states</a>, and about <a href="/wiki/Reaction_mechanism" title="Reaction mechanism">reaction mechanisms</a> in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, <a href="/wiki/Electric_charge" title="Electric charge">atomic charges</a> for <a href="/wiki/Quantitative_structure-activity_relationship" class="mw-redirect" title="Quantitative structure-activity relationship">quantitative structure-activity relationship</a> (QSAR)<sup id="cite_ref-ISBN_0-582-38210-6_10-0" class="reference"><a href="#cite_note-ISBN_0-582-38210-6-10"><span class="cite-bracket">[</span>10<span class="cite-bracket">]</span></a></sup> analyses, and intermolecular potentials for <a href="/wiki/Molecular_mechanics" title="Molecular mechanics">molecular mechanics</a> and <a href="/wiki/Molecular_dynamics" title="Molecular dynamics">molecular dynamics</a> calculations. </p><p>Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape <a href="/wiki/Conformational_isomerism" title="Conformational isomerism">conformation</a>, <a href="/wiki/Molecular_geometry" title="Molecular geometry">structure</a> (equilibrium and transition state geometry), <a href="/wiki/Nuclear_magnetic_resonance" title="Nuclear magnetic resonance">NMR</a>, <a href="/wiki/Infrared_spectroscopy" title="Infrared spectroscopy">IR</a>, <a href="/wiki/Raman_spectroscopy" title="Raman spectroscopy">Raman</a>, and <a href="/wiki/Ultraviolet%E2%80%93visible_spectroscopy" title="Ultraviolet–visible spectroscopy">UV-visible</a> <a href="/wiki/Spectrum#Modern_meaning_in_the_physical_sciences" title="Spectrum">spectra</a>, molecular (and atomic) properties, reactivity, and selectivity. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Computational_abilities">Computational abilities</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=1" title="Edit section: Computational abilities"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>This software provides the <a href="/wiki/Molecular_mechanics" title="Molecular mechanics">molecular mechanics</a>, <a href="/wiki/Merck_Molecular_Force_Field" class="mw-redirect" title="Merck Molecular Force Field">Merck Molecular Force Field</a> (MMFF),<sup id="cite_ref-11" class="reference"><a href="#cite_note-11"><span class="cite-bracket">[</span>11<span class="cite-bracket">]</span></a></sup> (for validation test suite), MMFF with extensions, and SYBYL,<sup id="cite_ref-12" class="reference"><a href="#cite_note-12"><span class="cite-bracket">[</span>12<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Force_field_(chemistry)" title="Force field (chemistry)">force fields</a> calculation, <a href="/wiki/Semi-empirical_quantum_chemistry_method" title="Semi-empirical quantum chemistry method">Semi-empirical calculations</a>, <a href="/wiki/MNDO" title="MNDO">MNDO</a>/MNDO(D),<sup id="cite_ref-13" class="reference"><a href="#cite_note-13"><span class="cite-bracket">[</span>13<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Austin_Model_1" title="Austin Model 1">Austin Model 1</a> (AM1),<sup id="cite_ref-14" class="reference"><a href="#cite_note-14"><span class="cite-bracket">[</span>14<span class="cite-bracket">]</span></a></sup> <a href="/wiki/PM3_(chemistry)" title="PM3 (chemistry)">PM3</a>,<sup id="cite_ref-15" class="reference"><a href="#cite_note-15"><span class="cite-bracket">[</span>15<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-16" class="reference"><a href="#cite_note-16"><span class="cite-bracket">[</span>16<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-17" class="reference"><a href="#cite_note-17"><span class="cite-bracket">[</span>17<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-18" class="reference"><a href="#cite_note-18"><span class="cite-bracket">[</span>18<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Recife_Model_1" class="mw-redirect" title="Recife Model 1">Recife Model 1</a> (RM1)<sup id="cite_ref-19" class="reference"><a href="#cite_note-19"><span class="cite-bracket">[</span>19<span class="cite-bracket">]</span></a></sup> PM6.<sup id="cite_ref-20" class="reference"><a href="#cite_note-20"><span class="cite-bracket">[</span>20<span class="cite-bracket">]</span></a></sup> </p> <ul><li><i><a href="/wiki/Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Hartree–Fock</a>, <a href="/wiki/Self-consistent_field" class="mw-redirect" title="Self-consistent field">self-consistent field</a> (SCF) methods</i>, available with <a href="/wiki/Implicit_solvent" class="mw-redirect" title="Implicit solvent">implicit solvent</a> (SM8).<sup id="cite_ref-SM8_21-0" class="reference"><a href="#cite_note-SM8-21"><span class="cite-bracket">[</span>21<span class="cite-bracket">]</span></a></sup> <ul><li><a href="/wiki/Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Restricted</a>, <a href="/wiki/Unrestricted_Hartree%E2%80%93Fock" title="Unrestricted Hartree–Fock">unrestricted</a>, and <a href="/wiki/Restricted_open-shell_Hartree%E2%80%93Fock" title="Restricted open-shell Hartree–Fock">restricted open-shell Hartree–Fock</a></li></ul></li> <li><i><a href="/wiki/Density_functional_theory" title="Density functional theory">Density functional theory</a> (DFT) methods</i>, available with <a href="/wiki/Implicit_solvent" class="mw-redirect" title="Implicit solvent">implicit solvent</a> (SM8).<sup id="cite_ref-SM8_21-1" class="reference"><a href="#cite_note-SM8-21"><span class="cite-bracket">[</span>21<span class="cite-bracket">]</span></a></sup> <ul><li><i>Standard functionals</i>: BP,<sup id="cite_ref-B88_22-0" class="reference"><a href="#cite_note-B88-22"><span class="cite-bracket">[</span>22<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-23" class="reference"><a href="#cite_note-23"><span class="cite-bracket">[</span>23<span class="cite-bracket">]</span></a></sup> BLYP,<sup id="cite_ref-B88_22-1" class="reference"><a href="#cite_note-B88-22"><span class="cite-bracket">[</span>22<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-LYP_24-0" class="reference"><a href="#cite_note-LYP-24"><span class="cite-bracket">[</span>24<span class="cite-bracket">]</span></a></sup> B3LYP,<sup id="cite_ref-B88_22-2" class="reference"><a href="#cite_note-B88-22"><span class="cite-bracket">[</span>22<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-LYP_24-1" class="reference"><a href="#cite_note-LYP-24"><span class="cite-bracket">[</span>24<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-B3LYP_25-0" class="reference"><a href="#cite_note-B3LYP-25"><span class="cite-bracket">[</span>25<span class="cite-bracket">]</span></a></sup> EDF1,<sup id="cite_ref-EDF1_26-0" class="reference"><a href="#cite_note-EDF1-26"><span class="cite-bracket">[</span>26<span class="cite-bracket">]</span></a></sup> EDF2,<sup id="cite_ref-EDF2_27-0" class="reference"><a href="#cite_note-EDF2-27"><span class="cite-bracket">[</span>27<span class="cite-bracket">]</span></a></sup> M06,<sup id="cite_ref-M06_28-0" class="reference"><a href="#cite_note-M06-28"><span class="cite-bracket">[</span>28<span class="cite-bracket">]</span></a></sup> ωB97X-D<sup id="cite_ref-ωB97X-D_29-0" class="reference"><a href="#cite_note-ωB97X-D-29"><span class="cite-bracket">[</span>29<span class="cite-bracket">]</span></a></sup></li></ul></li></ul> <figure class="mw-default-size mw-halign-right" typeof="mw:File/Thumb"><a href="/wiki/File:T1_vs_NIST_Expiremental_Heat_of_Formation.png" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/a/a9/T1_vs_NIST_Expiremental_Heat_of_Formation.png/220px-T1_vs_NIST_Expiremental_Heat_of_Formation.png" decoding="async" width="220" height="183" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/a/a9/T1_vs_NIST_Expiremental_Heat_of_Formation.png/330px-T1_vs_NIST_Expiremental_Heat_of_Formation.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/a/a9/T1_vs_NIST_Expiremental_Heat_of_Formation.png/440px-T1_vs_NIST_Expiremental_Heat_of_Formation.png 2x" data-file-width="718" data-file-height="598" /></a><figcaption>The calculated T1<sup id="cite_ref-T1_2009_7-1" class="reference"><a href="#cite_note-T1_2009-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> heat of formation (y axis) relative to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database<sup id="cite_ref-NIST_database_30-0" class="reference"><a href="#cite_note-NIST_database-30"><span class="cite-bracket">[</span>30<span class="cite-bracket">]</span></a></sup> with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.</figcaption></figure> <ul><li><ul><li><i>Exchange functionals</i>: HF, Slater-Dirac,<sup id="cite_ref-31" class="reference"><a href="#cite_note-31"><span class="cite-bracket">[</span>31<span class="cite-bracket">]</span></a></sup> Becke88,<sup id="cite_ref-B88_22-3" class="reference"><a href="#cite_note-B88-22"><span class="cite-bracket">[</span>22<span class="cite-bracket">]</span></a></sup> Gill96,<sup id="cite_ref-32" class="reference"><a href="#cite_note-32"><span class="cite-bracket">[</span>32<span class="cite-bracket">]</span></a></sup> GG99,<sup id="cite_ref-33" class="reference"><a href="#cite_note-33"><span class="cite-bracket">[</span>33<span class="cite-bracket">]</span></a></sup> B(EDF1), PW91<sup id="cite_ref-34" class="reference"><a href="#cite_note-34"><span class="cite-bracket">[</span>34<span class="cite-bracket">]</span></a></sup></li> <li><i>Correlation functionals</i>: VWN,<sup id="cite_ref-35" class="reference"><a href="#cite_note-35"><span class="cite-bracket">[</span>35<span class="cite-bracket">]</span></a></sup> LYP,<sup id="cite_ref-LYP_24-2" class="reference"><a href="#cite_note-LYP-24"><span class="cite-bracket">[</span>24<span class="cite-bracket">]</span></a></sup> PW91,<sup id="cite_ref-36" class="reference"><a href="#cite_note-36"><span class="cite-bracket">[</span>36<span class="cite-bracket">]</span></a></sup> P86,<sup id="cite_ref-37" class="reference"><a href="#cite_note-37"><span class="cite-bracket">[</span>37<span class="cite-bracket">]</span></a></sup> PZ81,<sup id="cite_ref-38" class="reference"><a href="#cite_note-38"><span class="cite-bracket">[</span>38<span class="cite-bracket">]</span></a></sup> PBE.<sup id="cite_ref-39" class="reference"><a href="#cite_note-39"><span class="cite-bracket">[</span>39<span class="cite-bracket">]</span></a></sup></li> <li><i>Combination or <a href="/wiki/Hybrid_functional" title="Hybrid functional">hybrid functionals</a></i>: B3PW91,<sup id="cite_ref-40" class="reference"><a href="#cite_note-40"><span class="cite-bracket">[</span>40<span class="cite-bracket">]</span></a></sup> B3LYP,<sup id="cite_ref-B3LYP_25-1" class="reference"><a href="#cite_note-B3LYP-25"><span class="cite-bracket">[</span>25<span class="cite-bracket">]</span></a></sup> B3LYP5, EDF1,<sup id="cite_ref-EDF1_26-1" class="reference"><a href="#cite_note-EDF1-26"><span class="cite-bracket">[</span>26<span class="cite-bracket">]</span></a></sup> EDF2,<sup id="cite_ref-EDF2_27-1" class="reference"><a href="#cite_note-EDF2-27"><span class="cite-bracket">[</span>27<span class="cite-bracket">]</span></a></sup> BMK<sup id="cite_ref-41" class="reference"><a href="#cite_note-41"><span class="cite-bracket">[</span>41<span class="cite-bracket">]</span></a></sup> <ul><li>Truhlar group<sup id="cite_ref-42" class="reference"><a href="#cite_note-42"><span class="cite-bracket">[</span>42<span class="cite-bracket">]</span></a></sup> functionals: M05,<sup id="cite_ref-M05_43-0" class="reference"><a href="#cite_note-M05-43"><span class="cite-bracket">[</span>43<span class="cite-bracket">]</span></a></sup> M05-2X,<sup id="cite_ref-M05_43-1" class="reference"><a href="#cite_note-M05-43"><span class="cite-bracket">[</span>43<span class="cite-bracket">]</span></a></sup> M06,<sup id="cite_ref-M06_28-1" class="reference"><a href="#cite_note-M06-28"><span class="cite-bracket">[</span>28<span class="cite-bracket">]</span></a></sup> M06-L <sup id="cite_ref-44" class="reference"><a href="#cite_note-44"><span class="cite-bracket">[</span>44<span class="cite-bracket">]</span></a></sup> M06-2X,<sup id="cite_ref-M06_28-2" class="reference"><a href="#cite_note-M06-28"><span class="cite-bracket">[</span>28<span class="cite-bracket">]</span></a></sup> M06-HF<sup id="cite_ref-45" class="reference"><a href="#cite_note-45"><span class="cite-bracket">[</span>45<span class="cite-bracket">]</span></a></sup></li> <li>Head-Gordon group functionals:<sup id="cite_ref-46" class="reference"><a href="#cite_note-46"><span class="cite-bracket">[</span>46<span class="cite-bracket">]</span></a></sup> ωB97,<sup id="cite_ref-ωB97_47-0" class="reference"><a href="#cite_note-ωB97-47"><span class="cite-bracket">[</span>47<span class="cite-bracket">]</span></a></sup> ωB97X,<sup id="cite_ref-ωB97_47-1" class="reference"><a href="#cite_note-ωB97-47"><span class="cite-bracket">[</span>47<span class="cite-bracket">]</span></a></sup> ωB97X-D<sup id="cite_ref-ωB97X-D_29-1" class="reference"><a href="#cite_note-ωB97X-D-29"><span class="cite-bracket">[</span>29<span class="cite-bracket">]</span></a></sup></li></ul></li></ul></li> <li><i><a href="/wiki/Coupled_cluster" title="Coupled cluster">Coupled cluster</a> methods</i>. <ul><li>CCSD,<sup id="cite_ref-48" class="reference"><a href="#cite_note-48"><span class="cite-bracket">[</span>48<span class="cite-bracket">]</span></a></sup> CCSD(T),<sup id="cite_ref-49" class="reference"><a href="#cite_note-49"><span class="cite-bracket">[</span>49<span class="cite-bracket">]</span></a></sup> CCSD(2),<sup id="cite_ref-50" class="reference"><a href="#cite_note-50"><span class="cite-bracket">[</span>50<span class="cite-bracket">]</span></a></sup> OD,<sup id="cite_ref-51" class="reference"><a href="#cite_note-51"><span class="cite-bracket">[</span>51<span class="cite-bracket">]</span></a></sup> OD(T), OD(2),<sup id="cite_ref-52" class="reference"><a href="#cite_note-52"><span class="cite-bracket">[</span>52<span class="cite-bracket">]</span></a></sup> QCCD,<sup id="cite_ref-53" class="reference"><a href="#cite_note-53"><span class="cite-bracket">[</span>53<span class="cite-bracket">]</span></a></sup> VOD,<sup id="cite_ref-VCC_1998_54-0" class="reference"><a href="#cite_note-VCC_1998-54"><span class="cite-bracket">[</span>54<span class="cite-bracket">]</span></a></sup> VOD(2),<sup id="cite_ref-VCC_1998_54-1" class="reference"><a href="#cite_note-VCC_1998-54"><span class="cite-bracket">[</span>54<span class="cite-bracket">]</span></a></sup> VQCCD<sup id="cite_ref-VCC_1998_54-2" class="reference"><a href="#cite_note-VCC_1998-54"><span class="cite-bracket">[</span>54<span class="cite-bracket">]</span></a></sup></li></ul></li> <li><i><a href="/wiki/M%C3%B8ller%E2%80%93Plesset_perturbation_theory" title="Møller–Plesset perturbation theory">Møller–Plesset</a> methods</i>. <ul><li>MP2,<sup id="cite_ref-MP2_55-0" class="reference"><a href="#cite_note-MP2-55"><span class="cite-bracket">[</span>55<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-56" class="reference"><a href="#cite_note-56"><span class="cite-bracket">[</span>56<span class="cite-bracket">]</span></a></sup> MP3,<sup id="cite_ref-57" class="reference"><a href="#cite_note-57"><span class="cite-bracket">[</span>57<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-58" class="reference"><a href="#cite_note-58"><span class="cite-bracket">[</span>58<span class="cite-bracket">]</span></a></sup> MP4,<sup id="cite_ref-59" class="reference"><a href="#cite_note-59"><span class="cite-bracket">[</span>59<span class="cite-bracket">]</span></a></sup> RI-MP2<sup id="cite_ref-60" class="reference"><a href="#cite_note-60"><span class="cite-bracket">[</span>60<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-61" class="reference"><a href="#cite_note-61"><span class="cite-bracket">[</span>61<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-62" class="reference"><a href="#cite_note-62"><span class="cite-bracket">[</span>62<span class="cite-bracket">]</span></a></sup></li></ul></li> <li><i><a href="/wiki/Excited_state" title="Excited state">Excited state</a> methods</i>. <ul><li><i><a href="/wiki/Time-dependent_density_functional_theory" title="Time-dependent density functional theory">Time-dependent density functional theory</a> (TDDFT)<sup id="cite_ref-Erich_Runge_and_E._K._U._Gross_997–1000_63-0" class="reference"><a href="#cite_note-Erich_Runge_and_E._K._U._Gross_997–1000-63"><span class="cite-bracket">[</span>63<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-So_Hirata_and_Martin_Head-Gordon_1999_375–382_64-0" class="reference"><a href="#cite_note-So_Hirata_and_Martin_Head-Gordon_1999_375–382-64"><span class="cite-bracket">[</span>64<span class="cite-bracket">]</span></a></sup></i></li> <li><i><a href="/wiki/Configuration_interaction" title="Configuration interaction">Configuration interaction</a></i>: CIS,<sup id="cite_ref-David_Maurice_and_Martin_Head-Gordon_1533–1541_65-0" class="reference"><a href="#cite_note-David_Maurice_and_Martin_Head-Gordon_1533–1541-65"><span class="cite-bracket">[</span>65<span class="cite-bracket">]</span></a></sup> CIS(D),<sup id="cite_ref-Head-Gordon_66-0" class="reference"><a href="#cite_note-Head-Gordon-66"><span class="cite-bracket">[</span>66<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Quadratic_configuration_interaction" title="Quadratic configuration interaction">QCIS(D)</a>,<sup id="cite_ref-QCI_67-0" class="reference"><a href="#cite_note-QCI-67"><span class="cite-bracket">[</span>67<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Quadratic_configuration_interaction" title="Quadratic configuration interaction">quadratic configuration interaction</a> (QCISD(T)),<sup id="cite_ref-QCI_67-1" class="reference"><a href="#cite_note-QCI-67"><span class="cite-bracket">[</span>67<span class="cite-bracket">]</span></a></sup> RI-CIS(D)<sup id="cite_ref-Rhee_5314–5326_68-0" class="reference"><a href="#cite_note-Rhee_5314–5326-68"><span class="cite-bracket">[</span>68<span class="cite-bracket">]</span></a></sup></li></ul></li> <li><i><a href="/wiki/Quantum_chemistry_composite_methods" title="Quantum chemistry composite methods">Quantum chemistry composite methods</a>, thermochemical recipes</i>. <ul><li>T1,<sup id="cite_ref-T1_2009_7-2" class="reference"><a href="#cite_note-T1_2009-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> G2,<sup id="cite_ref-69" class="reference"><a href="#cite_note-69"><span class="cite-bracket">[</span>69<span class="cite-bracket">]</span></a></sup> G3,<sup id="cite_ref-70" class="reference"><a href="#cite_note-70"><span class="cite-bracket">[</span>70<span class="cite-bracket">]</span></a></sup> G3(MP2)<sup id="cite_ref-G3(MP2)_1998_6-1" class="reference"><a href="#cite_note-G3(MP2)_1998-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup></li></ul></li></ul> <div class="mw-heading mw-heading2"><h2 id="Tasks_performed">Tasks performed</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=2" title="Edit section: Tasks performed"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Available computational models provide molecular, thermodynamic, QSAR, atomic, graphical, and spectral properties. A calculation dialogue provides access to the following computational tasks: </p> <ul><li><a href="/wiki/Chemical_energy" title="Chemical energy">Energy</a><sup id="cite_ref-Spartan_manual_71-0" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> – For a given geometry, provides energy and associated properties of a molecule or system. If quantum chemical models are employed, the <a href="/wiki/Wave_function" title="Wave function">wave function</a> is calculated.</li> <li>Equilibrium <a href="/wiki/Molecular_geometry" title="Molecular geometry">molecular geometry</a><sup id="cite_ref-GuideBook_72-0" class="reference"><a href="#cite_note-GuideBook-72"><span class="cite-bracket">[</span>72<span class="cite-bracket">]</span></a></sup> - Locates the nearest local minimum and provides energy and associated properties.</li> <li><a href="/wiki/Transition_state" title="Transition state">Transition state</a> geometry<sup id="cite_ref-GuideBook_72-1" class="reference"><a href="#cite_note-GuideBook-72"><span class="cite-bracket">[</span>72<span class="cite-bracket">]</span></a></sup> - Locates the nearest first-order saddle point (a maximum in a single dimension and minima in all others) and provides energy and associated properties.</li> <li><a href="/wiki/Maxima_and_minima" class="mw-redirect" title="Maxima and minima">Equilibrium conformer</a><sup id="cite_ref-GuideBook_72-2" class="reference"><a href="#cite_note-GuideBook-72"><span class="cite-bracket">[</span>72<span class="cite-bracket">]</span></a></sup> – Locates lowest-energy conformation. Often performed before calculating <a href="/wiki/Molecular_geometry" title="Molecular geometry">structure</a> using a quantum chemical model.</li> <li><a href="/wiki/Conformational_isomerism" title="Conformational isomerism">Conformer distribution</a><sup id="cite_ref-Spartan_manual_71-1" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> – Obtains a selection of low-energy conformers. Commonly used to identify the shapes a specific molecule is likely to adopt and to determine a <a href="/wiki/Boltzmann_distribution" title="Boltzmann distribution">Boltzmann distribution</a> for calculating average molecular properties.</li> <li>Conformer library<sup id="cite_ref-Spartan_manual_71-2" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> – Locates lowest-energy conformer and associates this with a set of conformers spanning all shapes accessible to the molecule without regard to energy. Used to build libraries for similarity analysis.</li> <li><a href="/wiki/Energy_profile_(chemistry)" title="Energy profile (chemistry)">Energy profile</a><sup id="cite_ref-Spartan_manual_71-3" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> – Steps a molecule or system through a user defined coordinate set, providing equilibrium geometries for each step (subject to user-specified constraints).</li> <li><a href="/wiki/Similarity_(geometry)" title="Similarity (geometry)">Similarity</a> analysis<sup id="cite_ref-Spartan_manual_71-4" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> – quantifies the likeness of molecules (and optionally their conformers) based on either structure or chemical function (<a href="/wiki/Hydrogen_bond" title="Hydrogen bond">Hydrogen bond</a> acceptors–donors, <a href="/wiki/Organic_chemistry#Functional_groups" title="Organic chemistry">positive–negative ionizables</a>, <a href="/wiki/Hydrophobe" title="Hydrophobe">hydrophobes</a>, <a href="/wiki/Aromaticity" title="Aromaticity">aromatics</a>). Quantifies likeness of a molecule (and optionally its conformers) to a <a href="/wiki/Pharmacophore" title="Pharmacophore">pharmacophore</a>.</li></ul> <div class="mw-heading mw-heading2"><h2 id="Graphical_user_interface">Graphical user interface</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=3" title="Edit section: Graphical user interface"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The software contains an integrated <a href="/wiki/Graphical_user_interface" title="Graphical user interface">graphical user interface</a>. Touch screen operations are supported for <a href="/wiki/Windows_7" title="Windows 7">Windows 7</a> and <a href="/wiki/Windows_8" title="Windows 8">8</a> devices. Construction of molecules in 3D is facilitated with molecule builders (included are organic, inorganic, peptide, nucleotide, and substituent builders). 2D construction is supported for organic molecules with a 2D sketch palette. The <a href="/wiki/Microsoft_Windows" title="Microsoft Windows">Windows</a> version interface can access <a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a>; which versions 9.0 or later may also be used for molecule building in 2D. A calculations dialogue is used for specification of task and computational method. Data from calculations are displayed in dialogues, or as text output. Additional data analysis, including <a href="/wiki/Linear_regression" title="Linear regression">linear regression</a>, is possible from an internal spreadsheet.<sup id="cite_ref-Spartan_manual_71-5" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading2"><h2 id="Graphical_models">Graphical models</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=4" title="Edit section: Graphical models"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <figure class="mw-halign-right" typeof="mw:File/Thumb"><a href="/wiki/File:ESPMapFullerene.jpg" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/en/thumb/0/05/ESPMapFullerene.jpg/190px-ESPMapFullerene.jpg" decoding="async" width="190" height="202" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/en/thumb/0/05/ESPMapFullerene.jpg/285px-ESPMapFullerene.jpg 1.5x, //upload.wikimedia.org/wikipedia/en/thumb/0/05/ESPMapFullerene.jpg/380px-ESPMapFullerene.jpg 2x" data-file-width="567" data-file-height="603" /></a><figcaption>A cut-away view of the <i>electrostatic potential map</i> of <a href="/wiki/Fullerene" title="Fullerene">fullerene</a> (C<sub>60</sub>), the blue area inside the molecule is an area of positive charge (relative to the superstructure, providing a pictorial explanation for fullerene's ability to encapsulate negatively charged species).</figcaption></figure> <p>Graphical models, especially molecular orbitals, electron density, and electrostatic potential maps, are a routine means of molecular visualization in chemistry education.<sup id="cite_ref-73" class="reference"><a href="#cite_note-73"><span class="cite-bracket">[</span>73<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-74" class="reference"><a href="#cite_note-74"><span class="cite-bracket">[</span>74<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-75" class="reference"><a href="#cite_note-75"><span class="cite-bracket">[</span>75<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-76" class="reference"><a href="#cite_note-76"><span class="cite-bracket">[</span>76<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-77" class="reference"><a href="#cite_note-77"><span class="cite-bracket">[</span>77<span class="cite-bracket">]</span></a></sup> </p> <ul><li><i>Surfaces</i>: <ul><li><a href="/wiki/Molecular_orbital" title="Molecular orbital">Molecular orbitals</a> (highest occupied, lowest unoccupied, and others)</li> <li><a href="/wiki/Electron_density" title="Electron density">Electron density</a> – The density, ρ(<i>r</i>), is a function of the coordinates <i>r</i>, defined such that ρ(<i>r</i>)d<i>r</i> is the number of electrons inside a small volume d<i>r</i>. This is what is measured in an <a href="/wiki/X-ray_crystallography" title="X-ray crystallography">X-ray diffraction</a> experiment. The density may be portrayed in terms of an isosurface (isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density.</li> <li><a href="/wiki/Spin_density" class="mw-redirect" title="Spin density">Spin density</a> – The density, ρ<sup>spin</sup>(<i>r</i>), is defined as the difference in electron density formed by electrons of α spin, ρα(<i>r</i>), and the electron density formed by electrons of β spin, ρβ(<i>r</i>). For closed-shell molecules (in which all electrons are paired), the spin density is zero everywhere. For open-shell molecules (in which one or more electrons are unpaired), the spin density indicates the distribution of unpaired electrons. Spin density is an indicator of reactivity of radicals.<sup id="cite_ref-GuideBook_72-3" class="reference"><a href="#cite_note-GuideBook-72"><span class="cite-bracket">[</span>72<span class="cite-bracket">]</span></a></sup></li> <li><a href="/wiki/Van_der_Waals_radius" title="Van der Waals radius">Van der Waals radius</a> (surface)</li> <li>Solvent <a href="/wiki/Accessible_surface_area" title="Accessible surface area">accessible surface area</a></li> <li><a href="/wiki/Electric_potential" title="Electric potential">Electrostatic potential</a> – The potential, <i>ε<sub>p</sub></i>, is defined as the energy of interaction of a positive point charge located at p with the nuclei and electrons of a molecule. A surface for which the electrostatic potential is negative (a negative potential surface) delineates regions in a molecule which are subject to electrophilic attack.</li></ul></li> <li><i>Composite surfaces (maps)</i>: <ul><li>Electrostatic potential map (electrophilic indicator) – The most commonly employed property map is the electrostatic potential map. This gives the potential at locations on a particular surface, most commonly a surface of electron density corresponding to overall molecular size.<sup id="cite_ref-Spartan_manual_71-6" class="reference"><a href="#cite_note-Spartan_manual-71"><span class="cite-bracket">[</span>71<span class="cite-bracket">]</span></a></sup></li> <li>Local ionization potential map – Is defined as the sum over orbital electron densities, ρi(<i>r</i>) times absolute orbital energies, ∈i, and divided by the total electron density, ρ(<i>r</i>). The local ionization potential reflects the relative ease of electron removal ("ionization") at any location around a molecule. For example, a surface of "low" local ionization potential for sulfur tetrafluoride demarks the areas which are most easily ionized.</li> <li>LUMO map (nucleophilic indicator) – Maps of molecular orbitals may also lead to graphical indicators. For example, the <i>LUMO map</i>, wherein the (absolute value) of the lowest-unoccupied molecular orbital (the LUMO) is mapped onto a size surface (again, most commonly the <a href="/wiki/Electron" title="Electron">electron</a> density), providing an indication of nucleophilic reactivity.</li></ul></li></ul> <div class="mw-heading mw-heading2"><h2 id="Spectral_calculations">Spectral calculations</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=5" title="Edit section: Spectral calculations"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <figure class="mw-default-size mw-halign-right" typeof="mw:File/Thumb"><a href="/wiki/File:IR_Spectra_phenyl_9-acridinecarboxylate.PNG" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/en/thumb/7/70/IR_Spectra_phenyl_9-acridinecarboxylate.PNG/220px-IR_Spectra_phenyl_9-acridinecarboxylate.PNG" decoding="async" width="220" height="123" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/en/thumb/7/70/IR_Spectra_phenyl_9-acridinecarboxylate.PNG/330px-IR_Spectra_phenyl_9-acridinecarboxylate.PNG 1.5x, //upload.wikimedia.org/wikipedia/en/7/70/IR_Spectra_phenyl_9-acridinecarboxylate.PNG 2x" data-file-width="414" data-file-height="232" /></a><figcaption>The calculated (DFT/EDF2/6-31G*) IR spectra (red), scaled and optimized to the experimental FT-IR spectra (blue) of phenyl 9-acridinecarboxylate (below).</figcaption></figure> <style data-mw-deduplicate="TemplateStyles:r1237032888/mw-parser-output/.tmulti">.mw-parser-output .tmulti .multiimageinner{display:flex;flex-direction:column}.mw-parser-output .tmulti .trow{display:flex;flex-direction:row;clear:left;flex-wrap:wrap;width:100%;box-sizing:border-box}.mw-parser-output .tmulti .tsingle{margin:1px;float:left}.mw-parser-output .tmulti .theader{clear:both;font-weight:bold;text-align:center;align-self:center;background-color:transparent;width:100%}.mw-parser-output .tmulti .thumbcaption{background-color:transparent}.mw-parser-output .tmulti .text-align-left{text-align:left}.mw-parser-output .tmulti .text-align-right{text-align:right}.mw-parser-output .tmulti .text-align-center{text-align:center}@media all and (max-width:720px){.mw-parser-output .tmulti .thumbinner{width:100%!important;box-sizing:border-box;max-width:none!important;align-items:center}.mw-parser-output .tmulti .trow{justify-content:center}.mw-parser-output .tmulti .tsingle{float:none!important;max-width:100%!important;box-sizing:border-box;text-align:center}.mw-parser-output .tmulti .tsingle .thumbcaption{text-align:left}.mw-parser-output .tmulti .trow>.thumbcaption{text-align:center}}@media screen{html.skin-theme-clientpref-night .mw-parser-output .tmulti .multiimageinner img{background-color:white}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .tmulti .multiimageinner img{background-color:white}}</style><div class="thumb tmulti tright"><div class="thumbinner multiimageinner" style="width:222px;max-width:222px"><div class="trow"><div class="tsingle" style="width:109px;max-width:109px"><div class="thumbimage"><span typeof="mw:File"><a href="/wiki/File:Phenyl_9-acridinecarboxylate_2D.PNG" class="mw-file-description"><img alt="" src="//upload.wikimedia.org/wikipedia/commons/thumb/4/4e/Phenyl_9-acridinecarboxylate_2D.PNG/107px-Phenyl_9-acridinecarboxylate_2D.PNG" decoding="async" width="107" height="83" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/4/4e/Phenyl_9-acridinecarboxylate_2D.PNG/161px-Phenyl_9-acridinecarboxylate_2D.PNG 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/4/4e/Phenyl_9-acridinecarboxylate_2D.PNG/214px-Phenyl_9-acridinecarboxylate_2D.PNG 2x" data-file-width="1109" data-file-height="856" /></a></span></div><div class="thumbcaption">2D rendering</div></div><div class="tsingle" style="width:109px;max-width:109px"><div class="thumbimage"><span typeof="mw:File"><a href="/wiki/File:Phenyl_9-acridinecarboxylate_3D.png" class="mw-file-description"><img alt="" src="//upload.wikimedia.org/wikipedia/commons/thumb/c/c0/Phenyl_9-acridinecarboxylate_3D.png/107px-Phenyl_9-acridinecarboxylate_3D.png" decoding="async" width="107" height="86" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/c/c0/Phenyl_9-acridinecarboxylate_3D.png/161px-Phenyl_9-acridinecarboxylate_3D.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/c/c0/Phenyl_9-acridinecarboxylate_3D.png/214px-Phenyl_9-acridinecarboxylate_3D.png 2x" data-file-width="1085" data-file-height="877" /></a></span></div><div class="thumbcaption">3D rendering</div></div></div><div class="trow" style="display:flex"><div class="thumbcaption">The molecule phenyl 9-acridinecarboxylate.</div></div></div></div> <p>Available spectra data and plots for: </p> <ul><li><i><a href="/wiki/Infrared_spectroscopy" title="Infrared spectroscopy">Infrared spectroscopy</a> (IR) spectra</i> <ul><li><a href="/wiki/Fourier_transform_spectroscopy" class="mw-redirect" title="Fourier transform spectroscopy">Fourier transform spectroscopy</a> (FT-IR)<sup id="cite_ref-78" class="reference"><a href="#cite_note-78"><span class="cite-bracket">[</span>78<span class="cite-bracket">]</span></a></sup></li> <li><a href="/wiki/Raman_spectroscopy" title="Raman spectroscopy">Raman spectroscopy</a> (IR)<sup id="cite_ref-79" class="reference"><a href="#cite_note-79"><span class="cite-bracket">[</span>79<span class="cite-bracket">]</span></a></sup></li></ul></li> <li><i><a href="/wiki/Nuclear_magnetic_resonance" title="Nuclear magnetic resonance">Nuclear magnetic resonance</a> (NMR) spectra</i> <ul><li><sup>1</sup>H <a href="/wiki/Chemical_shift" title="Chemical shift">chemical shifts</a><sup id="cite_ref-Kussmann_and_Ochsenfeld_80-0" class="reference"><a href="#cite_note-Kussmann_and_Ochsenfeld-80"><span class="cite-bracket">[</span>80<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260_81-0" class="reference"><a href="#cite_note-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260-81"><span class="cite-bracket">[</span>81<span class="cite-bracket">]</span></a></sup> and <a href="/wiki/Coupling_constant" title="Coupling constant">coupling constants</a> (empirical)</li> <li><sup>13</sup>C <a href="/wiki/Chemical_shift" title="Chemical shift">chemical shifts</a>,<sup id="cite_ref-Kussmann_and_Ochsenfeld_80-1" class="reference"><a href="#cite_note-Kussmann_and_Ochsenfeld-80"><span class="cite-bracket">[</span>80<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260_81-1" class="reference"><a href="#cite_note-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260-81"><span class="cite-bracket">[</span>81<span class="cite-bracket">]</span></a></sup> Boltzmann averaged shifts, and <sup>13</sup>C <a href="/wiki/Carbon-13_NMR#DEPT_spectra" class="mw-redirect" title="Carbon-13 NMR">DEPT spectra</a></li> <li>2D H vs H Spectra <ul><li><a href="/wiki/Correlation_spectroscopy#COSY_NMR" class="mw-redirect" title="Correlation spectroscopy">COSY</a><sup id="cite_ref-82" class="reference"><a href="#cite_note-82"><span class="cite-bracket">[</span>82<span class="cite-bracket">]</span></a></sup> plots</li></ul></li> <li>2D C vs H Spectra <ul><li><a href="/wiki/Heteronuclear_single-quantum_correlation_spectroscopy" class="mw-redirect" title="Heteronuclear single-quantum correlation spectroscopy">Heteronuclear single-quantum correlation spectroscopy</a> (HSQC) spectra<sup id="cite_ref-83" class="reference"><a href="#cite_note-83"><span class="cite-bracket">[</span>83<span class="cite-bracket">]</span></a></sup></li> <li><a href="/wiki/Correlation_spectroscopy#Heteronuclear_multiple-bond_correlation_spectroscopy_(HMBC)" class="mw-redirect" title="Correlation spectroscopy">HMBC spectra</a><sup id="cite_ref-84" class="reference"><a href="#cite_note-84"><span class="cite-bracket">[</span>84<span class="cite-bracket">]</span></a></sup></li></ul></li></ul></li> <li><i><a href="/wiki/Ultraviolet-visible_spectroscopy" class="mw-redirect" title="Ultraviolet-visible spectroscopy">UV/vis Spectra</a></i><sup id="cite_ref-Erich_Runge_and_E._K._U._Gross_997–1000_63-1" class="reference"><a href="#cite_note-Erich_Runge_and_E._K._U._Gross_997–1000-63"><span class="cite-bracket">[</span>63<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-So_Hirata_and_Martin_Head-Gordon_1999_375–382_64-1" class="reference"><a href="#cite_note-So_Hirata_and_Martin_Head-Gordon_1999_375–382-64"><span class="cite-bracket">[</span>64<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-David_Maurice_and_Martin_Head-Gordon_1533–1541_65-1" class="reference"><a href="#cite_note-David_Maurice_and_Martin_Head-Gordon_1533–1541-65"><span class="cite-bracket">[</span>65<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Head-Gordon_66-1" class="reference"><a href="#cite_note-Head-Gordon-66"><span class="cite-bracket">[</span>66<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Rhee_5314–5326_68-1" class="reference"><a href="#cite_note-Rhee_5314–5326-68"><span class="cite-bracket">[</span>68<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-85" class="reference"><a href="#cite_note-85"><span class="cite-bracket">[</span>85<span class="cite-bracket">]</span></a></sup></li></ul> <p>Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in <a href="/wiki/Joint_Committee_on_Atomic_and_Molecular_Physical_Data" title="Joint Committee on Atomic and Molecular Physical Data">Joint Committee on Atomic and Molecular Physical Data</a> (JCAMP)<sup id="cite_ref-86" class="reference"><a href="#cite_note-86"><span class="cite-bracket">[</span>86<span class="cite-bracket">]</span></a></sup> (.dx) format and NMR spectra in <a href="/wiki/Chemical_file_format#Chemical_Markup_Language" title="Chemical file format">Chemical Markup Language (.cml)</a> format. Access to <a href="/wiki/Public_domain" title="Public domain">public domain</a> spectral databases is available for IR, NMR, and UV/vis spectra. </p> <div class="mw-heading mw-heading2"><h2 id="Databases">Databases</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=6" title="Edit section: Databases"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Spartan accesses several external databases. </p> <ul><li><i>Quantum chemical calculations databases:</i> <ul><li>Spartan Spectra & Properties Database (SSPD) – a set of about 252,000 molecules, with structures, energies, NMR and IR spectra, and wave functions calculated using the EDF2<sup id="cite_ref-EDF2_27-2" class="reference"><a href="#cite_note-EDF2-27"><span class="cite-bracket">[</span>27<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a> with the 6-31G* <a href="/wiki/Basis_set_(chemistry)" title="Basis set (chemistry)">basis set</a>.<sup id="cite_ref-basis_set_87-0" class="reference"><a href="#cite_note-basis_set-87"><span class="cite-bracket">[</span>87<span class="cite-bracket">]</span></a></sup></li> <li>Spartan Molecular Database (SMD) – a set of about 100,000 molecules calculated from following models: <ul><li><a href="/wiki/Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Hartree–Fock</a> with 3-21G, 6-31G*, and 6-311+G** <a href="/wiki/Basis_set_(chemistry)" title="Basis set (chemistry)">basis sets</a><sup id="cite_ref-basis_set_87-1" class="reference"><a href="#cite_note-basis_set-87"><span class="cite-bracket">[</span>87<span class="cite-bracket">]</span></a></sup></li> <li>B3LYP<sup id="cite_ref-B3LYP_25-2" class="reference"><a href="#cite_note-B3LYP-25"><span class="cite-bracket">[</span>25<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional</a> with 6-31G* and 6-311+G** basis sets</li> <li>EDF1<sup id="cite_ref-EDF1_26-2" class="reference"><a href="#cite_note-EDF1-26"><span class="cite-bracket">[</span>26<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional</a> with 6-31G* basis set</li> <li><a href="/wiki/M%C3%B8ller%E2%80%93Plesset_perturbation_theory" title="Møller–Plesset perturbation theory">MP2</a><sup id="cite_ref-MP2_55-1" class="reference"><a href="#cite_note-MP2-55"><span class="cite-bracket">[</span>55<span class="cite-bracket">]</span></a></sup> with 6-31G* and 6-311+G** basis sets</li> <li>G3(MP2)<sup id="cite_ref-G3(MP2)_1998_6-2" class="reference"><a href="#cite_note-G3(MP2)_1998-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup></li> <li>T1<sup id="cite_ref-T1_2009_7-3" class="reference"><a href="#cite_note-T1_2009-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup></li></ul></li></ul></li> <li><i>Experimental databases:</i> <ul><li>NMRShiftDB<sup id="cite_ref-NMRShiftDB_88-0" class="reference"><a href="#cite_note-NMRShiftDB-88"><span class="cite-bracket">[</span>88<span class="cite-bracket">]</span></a></sup> – an open-source database of experimental <sup>1</sup>H and <sup>13</sup>C chemical shifts.</li> <li><a href="/wiki/Cambridge_Structural_Database" title="Cambridge Structural Database">Cambridge Structural Database</a> (CSD)<sup id="cite_ref-CSD_89-0" class="reference"><a href="#cite_note-CSD-89"><span class="cite-bracket">[</span>89<span class="cite-bracket">]</span></a></sup> - a large repository of small molecule organic and inorganic experimental crystal structures of about 600,000 entries.</li> <li>NIST database<sup id="cite_ref-NIST_database_30-1" class="reference"><a href="#cite_note-NIST_database-30"><span class="cite-bracket">[</span>30<span class="cite-bracket">]</span></a></sup> of experimental IR and UV/vis spectra.</li></ul></li></ul> <div class="mw-heading mw-heading2"><h2 id="Major_release_history">Major release history</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=7" title="Edit section: Major release history"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>1991 Spartan version 1 <a href="/wiki/Unix" title="Unix">Unix</a></li> <li>1993 Spartan version 2 Unix</li> <li>1994 Mac Spartan <a href="/wiki/Macintosh" class="mw-redirect" title="Macintosh">Macintosh</a></li> <li>1995 Spartan version 3 Unix</li> <li>1995 PC Spartan <a href="/wiki/Windows" class="mw-redirect" title="Windows">Windows</a></li> <li>1996 Mac Spartan Plus Macintosh</li> <li>1997 Spartan version 4 Unix</li> <li>1997 PC Spartan Plus Windows</li> <li>1999 Spartan version 5 Unix</li> <li>1999 PC Spartan Pro Windows</li> <li>2000 Mac Spartan Pro Macintosh</li> <li>2002 Spartan'02 Unix, Linux, Windows, Mac</li></ul> <div class="mw-heading mw-heading3"><h3 id="Windows,_Macintosh,_Linux_versions"><span id="Windows.2C_Macintosh.2C_Linux_versions"></span>Windows, Macintosh, Linux versions</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=8" title="Edit section: Windows, Macintosh, Linux versions"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>2004 Spartan'04</li> <li>2006 Spartan'06</li> <li>2008 Spartan'08</li> <li>2010 Spartan'10</li> <li>2013 Spartan'14</li> <li>2016 Spartan'16</li> <li>2018 Spartan'18</li> <li>2021 Spartan'20</li></ul> <div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=9" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem quantum chemistry software</a></li> <li><a href="/wiki/Molecular_design_software" title="Molecular design software">Molecular design software</a></li> <li><a href="/wiki/Molecule_editor" title="Molecule editor">Molecule editor</a></li> <li><a href="/wiki/Comparison_of_software_for_molecular_mechanics_modeling" title="Comparison of software for molecular mechanics modeling">Comparison of software for molecular mechanics modeling</a></li> <li><a href="/wiki/List_of_software_for_Monte_Carlo_molecular_modeling" title="List of software for Monte Carlo molecular modeling">List of software for Monte Carlo molecular modeling</a></li> <li><a href="/wiki/Quantum_chemistry_composite_methods" title="Quantum chemistry composite methods">Quantum chemistry composite methods</a></li> <li><a href="/wiki/List_of_quantum_chemistry_and_solid_state_physics_software" class="mw-redirect" title="List of quantum chemistry and solid state physics software">List of quantum chemistry and solid state physics software</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="References">References</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=10" title="Edit section: References"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r1239543626">.mw-parser-output .reflist{margin-bottom:0.5em;list-style-type:decimal}@media screen{.mw-parser-output .reflist{font-size:90%}}.mw-parser-output .reflist .references{font-size:100%;margin-bottom:0;list-style-type:inherit}.mw-parser-output .reflist-columns-2{column-width:30em}.mw-parser-output .reflist-columns-3{column-width:25em}.mw-parser-output .reflist-columns{margin-top:0.3em}.mw-parser-output .reflist-columns ol{margin-top:0}.mw-parser-output .reflist-columns li{page-break-inside:avoid;break-inside:avoid-column}.mw-parser-output .reflist-upper-alpha{list-style-type:upper-alpha}.mw-parser-output .reflist-upper-roman{list-style-type:upper-roman}.mw-parser-output .reflist-lower-alpha{list-style-type:lower-alpha}.mw-parser-output .reflist-lower-greek{list-style-type:lower-greek}.mw-parser-output .reflist-lower-roman{list-style-type:lower-roman}</style><div class="reflist reflist-columns references-column-width" style="column-width: 30em;"> <ol class="references"> <li id="cite_note-1"><span class="mw-cite-backlink"><b><a href="#cite_ref-1">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external text" href="http://www.wavefun.com">Wavefunction, Inc.</a></span> </li> <li id="cite_note-2"><span class="mw-cite-backlink"><b><a href="#cite_ref-2">^</a></b></span> <span class="reference-text"><i>Computational Chemistry</i>, David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, Spartan</span> </li> <li id="cite_note-3"><span class="mw-cite-backlink"><b><a href="#cite_ref-3">^</a></b></span> <span class="reference-text"><style data-mw-deduplicate="TemplateStyles:r1238218222">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free.id-lock-free a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription.id-lock-subscription a{background:url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-free a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-limited a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-registration a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-subscription a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .cs1-ws-icon a{background-size:contain;padding:0 1em 0 0}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:var(--color-error,#d33)}.mw-parser-output .cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><cite id="CITEREFHehreLeo_RadomPaul_v.R._SchleyerJohn_A._Pople1986" class="citation book cs1">Hehre, Warren J.; Leo Radom; Paul v.R. Schleyer; John A. Pople (1986). <a href="/wiki/Molecular_orbital_theory" title="Molecular orbital theory"><i><span></span></i>Ab initio<i> molecular orbital theory</i></a>. John Wiley & Sons. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/0-471-81241-2" title="Special:BookSources/0-471-81241-2"><bdi>0-471-81241-2</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Ab+initio+molecular+orbital+theory&rft.pub=John+Wiley+%26+Sons&rft.date=1986&rft.isbn=0-471-81241-2&rft.aulast=Hehre&rft.aufirst=Warren+J.&rft.au=Leo+Radom&rft.au=Paul+v.R.+Schleyer&rft.au=John+A.+Pople&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Hohenberg1964-4"><span class="mw-cite-backlink"><b><a href="#cite_ref-Hohenberg1964_4-0">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHohenbergWalter_Kohn1964" class="citation journal cs1">Hohenberg, Pierre; Walter Kohn (1964). <a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRev.136.B864">"Inhomogeneous electron gas"</a>. <i>Physical Review</i>. <b>136</b> (3B): B864–B871. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1964PhRv..136..864H">1964PhRv..136..864H</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRev.136.B864">10.1103/PhysRev.136.B864</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review&rft.atitle=Inhomogeneous+electron+gas&rft.volume=136&rft.issue=3B&rft.pages=B864-B871&rft.date=1964&rft_id=info%3Adoi%2F10.1103%2FPhysRev.136.B864&rft_id=info%3Abibcode%2F1964PhRv..136..864H&rft.aulast=Hohenberg&rft.aufirst=Pierre&rft.au=Walter+Kohn&rft_id=https%3A%2F%2Fdoi.org%2F10.1103%252FPhysRev.136.B864&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-5"><span class="mw-cite-backlink"><b><a href="#cite_ref-5">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFCramer2002" class="citation book cs1"><a href="/wiki/Christopher_J._Cramer" title="Christopher J. Cramer">Cramer, Christopher J.</a> (2002). <i><span></span></i>Essentials of Computational Chemistry<i><span></span></i>. John Wiley & Sons. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-0-470-09182-1" title="Special:BookSources/978-0-470-09182-1"><bdi>978-0-470-09182-1</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Essentials+of+Computational+Chemistry&rft.pub=John+Wiley+%26+Sons&rft.date=2002&rft.isbn=978-0-470-09182-1&rft.aulast=Cramer&rft.aufirst=Christopher+J.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-G3(MP2)_1998-6"><span class="mw-cite-backlink">^ <a href="#cite_ref-G3(MP2)_1998_6-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-G3(MP2)_1998_6-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-G3(MP2)_1998_6-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFLarry_A._CurtissPaul_C._RedfernKrishnan_RaghavachariVitaly_Rassolov1998" class="citation journal cs1">Larry A. Curtiss; Paul C. Redfern; Krishnan Raghavachari; Vitaly Rassolov & John A. Pople (1998). "Gaussian-3 theory using reduced Møller-Plesset order". <i>The Journal of Chemical Physics</i>. <b>110</b> (10). The American Institute of Physics: 4703–4710. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1999JChPh.110.4703C">1999JChPh.110.4703C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.478385">10.1063/1.478385</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Gaussian-3+theory+using+reduced+M%C3%B8ller-Plesset+order&rft.volume=110&rft.issue=10&rft.pages=4703-4710&rft.date=1998&rft_id=info%3Adoi%2F10.1063%2F1.478385&rft_id=info%3Abibcode%2F1999JChPh.110.4703C&rft.au=Larry+A.+Curtiss&rft.au=Paul+C.+Redfern&rft.au=Krishnan+Raghavachari&rft.au=Vitaly+Rassolov&rft.au=John+A.+Pople&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-T1_2009-7"><span class="mw-cite-backlink">^ <a href="#cite_ref-T1_2009_7-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-T1_2009_7-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-T1_2009_7-2"><sup><i><b>c</b></i></sup></a> <a href="#cite_ref-T1_2009_7-3"><sup><i><b>d</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFOhlingerPhilip_E._KlunzingerBernard_J._DeppmeierWarren_J._Hehre2009" class="citation journal cs1">Ohlinger, William S.; Philip E. Klunzinger; Bernard J. Deppmeier; Warren J. Hehre (2009). "Efficient Calculation of Heats of Formation". <i>The Journal of Physical Chemistry A</i>. <b>113</b> (10). ACS Publications: 2165–2175. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2009JPCA..113.2165O">2009JPCA..113.2165O</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fjp810144q">10.1021/jp810144q</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/19222177">19222177</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Physical+Chemistry+A&rft.atitle=Efficient+Calculation+of+Heats+of+Formation&rft.volume=113&rft.issue=10&rft.pages=2165-2175&rft.date=2009&rft_id=info%3Apmid%2F19222177&rft_id=info%3Adoi%2F10.1021%2Fjp810144q&rft_id=info%3Abibcode%2F2009JPCA..113.2165O&rft.aulast=Ohlinger&rft.aufirst=William+S.&rft.au=Philip+E.+Klunzinger&rft.au=Bernard+J.+Deppmeier&rft.au=Warren+J.+Hehre&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-qc.engine-8"><span class="mw-cite-backlink"><b><a href="#cite_ref-qc.engine_8-0">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKrylovGill2013" class="citation journal cs1">Krylov, Anna I.; Gill, Peter M.W. (2013). "Q-Chem: an engine for innovation". <i>Wiley Interdisciplinary Reviews: Computational Molecular Science</i>. <b>3</b> (3): 317–326. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fwcms.1122">10.1002/wcms.1122</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:16713704">16713704</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Wiley+Interdisciplinary+Reviews%3A+Computational+Molecular+Science&rft.atitle=Q-Chem%3A+an+engine+for+innovation&rft.volume=3&rft.issue=3&rft.pages=317-326&rft.date=2013&rft_id=info%3Adoi%2F10.1002%2Fwcms.1122&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A16713704%23id-name%3DS2CID&rft.aulast=Krylov&rft.aufirst=Anna+I.&rft.au=Gill%2C+Peter+M.W.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-9"><span class="mw-cite-backlink"><b><a href="#cite_ref-9">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHammond,_G._S.1955" class="citation journal cs1">Hammond, G. S. (1955). "A Correlation of Reaction Rates". <i>Journal of the American Chemical Society</i>. <b>77</b> (2). ACS Publications: 334–338. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fja01607a027">10.1021/ja01607a027</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.atitle=A+Correlation+of+Reaction+Rates&rft.volume=77&rft.issue=2&rft.pages=334-338&rft.date=1955&rft_id=info%3Adoi%2F10.1021%2Fja01607a027&rft.au=Hammond%2C+G.+S.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-ISBN_0-582-38210-6-10"><span class="mw-cite-backlink"><b><a href="#cite_ref-ISBN_0-582-38210-6_10-0">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFLeach,_Andrew_R.2001" class="citation book cs1">Leach, Andrew R. (2001). <i>Molecular modelling: principles and applications</i>. Englewood Cliffs, N.J: Prentice Hall. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/0-582-38210-6" title="Special:BookSources/0-582-38210-6"><bdi>0-582-38210-6</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Molecular+modelling%3A+principles+and+applications&rft.place=Englewood+Cliffs%2C+N.J&rft.pub=Prentice+Hall&rft.date=2001&rft.isbn=0-582-38210-6&rft.au=Leach%2C+Andrew+R.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-11"><span class="mw-cite-backlink"><b><a href="#cite_ref-11">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFThomas_A._Halgren1996" class="citation journal cs1">Thomas A. Halgren (1996). "Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94". <i>Journal of Computational Chemistry</i>. <b>17</b> (5–6): 490–519. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2F%28SICI%291096-987X%28199604%2917%3A5%2F6%3C490%3A%3AAID-JCC1%3E3.0.CO%3B2-P">10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+Computational+Chemistry&rft.atitle=Merck+molecular+force+field.+I.+Basis%2C+form%2C+scope%2C+parameterization%2C+and+performance+of+MMFF94&rft.volume=17&rft.issue=5%E2%80%936&rft.pages=490-519&rft.date=1996&rft_id=info%3Adoi%2F10.1002%2F%28SICI%291096-987X%28199604%2917%3A5%2F6%3C490%3A%3AAID-JCC1%3E3.0.CO%3B2-P&rft.au=Thomas+A.+Halgren&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-12"><span class="mw-cite-backlink"><b><a href="#cite_ref-12">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMatthew_ClarkRichard_D._Cramer_IIINicole_Van_Opdenbosch1989" class="citation journal cs1">Matthew Clark; Richard D. Cramer III & Nicole Van Opdenbosch (1989). "Validation of the general purpose tripos 5.2 force field". <i>Journal of Computational Chemistry</i>. <b>10</b> (8): 982–1012. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.540100804">10.1002/jcc.540100804</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:97743988">97743988</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+Computational+Chemistry&rft.atitle=Validation+of+the+general+purpose+tripos+5.2+force+field&rft.volume=10&rft.issue=8&rft.pages=982-1012&rft.date=1989&rft_id=info%3Adoi%2F10.1002%2Fjcc.540100804&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A97743988%23id-name%3DS2CID&rft.au=Matthew+Clark&rft.au=Richard+D.+Cramer+III&rft.au=Nicole+Van+Opdenbosch&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-13"><span class="mw-cite-backlink"><b><a href="#cite_ref-13">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMichael_J._S._DewarWalter_Thiel1977" class="citation journal cs1">Michael J. S. Dewar & Walter Thiel (1977). "Ground states of molecules. 38. The MNDO method. Approximations and parameters". <i>Journal of the American Chemical Society</i>. <b>99</b> (15). ACS Publications: 4899–4907. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fja00457a004">10.1021/ja00457a004</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.atitle=Ground+states+of+molecules.+38.+The+MNDO+method.+Approximations+and+parameters&rft.volume=99&rft.issue=15&rft.pages=4899-4907&rft.date=1977&rft_id=info%3Adoi%2F10.1021%2Fja00457a004&rft.au=Michael+J.+S.+Dewar&rft.au=Walter+Thiel&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-14"><span class="mw-cite-backlink"><b><a href="#cite_ref-14">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMichael_J._S._DewarEve_G._ZoebischEamonn_F._HealyJames_J._P._Stewart1985" class="citation journal cs1">Michael J. S. Dewar; Eve G. Zoebisch; Eamonn F. Healy; James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions". <i>Journal of the American Chemical Society</i>. <b>107</b> (13). ACS Publications: 3902–3909. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fja00299a024">10.1021/ja00299a024</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.atitle=Development+and+use+of+quantum+molecular+models.+75.+Comparative+tests+of+theoretical+procedures+for+studying+chemical+reactions&rft.volume=107&rft.issue=13&rft.pages=3902-3909&rft.date=1985&rft_id=info%3Adoi%2F10.1021%2Fja00299a024&rft.au=Michael+J.+S.+Dewar&rft.au=Eve+G.+Zoebisch&rft.au=Eamonn+F.+Healy&rft.au=James+J.+P.+Stewart&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-15"><span class="mw-cite-backlink"><b><a href="#cite_ref-15">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJames_J._P._Stewart1989" class="citation journal cs1">James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". <i>The Journal of Computational Chemistry</i>. <b>10</b> (2): 209–220. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.540100208">10.1002/jcc.540100208</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:36907984">36907984</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Computational+Chemistry&rft.atitle=Optimization+of+parameters+for+semiempirical+methods+I.+Method&rft.volume=10&rft.issue=2&rft.pages=209-220&rft.date=1989&rft_id=info%3Adoi%2F10.1002%2Fjcc.540100208&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A36907984%23id-name%3DS2CID&rft.au=James+J.+P.+Stewart&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-16"><span class="mw-cite-backlink"><b><a href="#cite_ref-16">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJames_J._P._Stewart1989" class="citation journal cs1">James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods II. Applications". <i>The Journal of Computational Chemistry</i>. <b>10</b> (2): 221–264. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.540100209">10.1002/jcc.540100209</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:98850840">98850840</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Computational+Chemistry&rft.atitle=Optimization+of+parameters+for+semiempirical+methods+II.+Applications&rft.volume=10&rft.issue=2&rft.pages=221-264&rft.date=1989&rft_id=info%3Adoi%2F10.1002%2Fjcc.540100209&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A98850840%23id-name%3DS2CID&rft.au=James+J.+P.+Stewart&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-17"><span class="mw-cite-backlink"><b><a href="#cite_ref-17">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJames_J._P._Stewart1991" class="citation journal cs1">James J. P. Stewart (1991). <a rel="nofollow" class="external text" href="https://zenodo.org/record/1229233">"Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi"</a>. <i>The Journal of Computational Chemistry</i>. <b>12</b> (3): 320–341. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.540120306">10.1002/jcc.540120306</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:94913344">94913344</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Computational+Chemistry&rft.atitle=Optimization+of+parameters+for+semiempirical+methods.+III+Extension+of+PM3+to+Be%2C+Mg%2C+Zn%2C+Ga%2C+Ge%2C+As%2C+Se%2C+Cd%2C+In%2C+Sn%2C+Sb%2C+Te%2C+Hg%2C+Tl%2C+Pb%2C+and+Bi&rft.volume=12&rft.issue=3&rft.pages=320-341&rft.date=1991&rft_id=info%3Adoi%2F10.1002%2Fjcc.540120306&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A94913344%23id-name%3DS2CID&rft.au=James+J.+P.+Stewart&rft_id=https%3A%2F%2Fzenodo.org%2Frecord%2F1229233&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-18"><span class="mw-cite-backlink"><b><a href="#cite_ref-18">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJames_J._P._Stewart2004" class="citation journal cs1">James J. P. Stewart (2004). "Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements". <i>The Journal of Molecular Modeling</i>. <b>10</b> (2). Springer Berlin-Heidelberg: 155–164. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1007%2Fs00894-004-0183-z">10.1007/s00894-004-0183-z</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/14997367">14997367</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:11617476">11617476</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Molecular+Modeling&rft.atitle=Optimization+of+parameters+for+semiempirical+methods+IV%3A+extension+of+MNDO%2C+AM1%2C+and+PM3+to+more+main+group+elements&rft.volume=10&rft.issue=2&rft.pages=155-164&rft.date=2004&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A11617476%23id-name%3DS2CID&rft_id=info%3Apmid%2F14997367&rft_id=info%3Adoi%2F10.1007%2Fs00894-004-0183-z&rft.au=James+J.+P.+Stewart&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-19"><span class="mw-cite-backlink"><b><a href="#cite_ref-19">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFGerd_B._RochaRicardo_O._FreireAlfredo_M._SimasJames_J._P._Stewart2006" class="citation journal cs1">Gerd B. Rocha; Ricardo O. Freire; Alfredo M. Simas; James J. P. Stewart (2006). "RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I". <i>The Journal of Computational Chemistry</i>. <b>27</b> (10): 1101–1111. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.20425">10.1002/jcc.20425</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/16691568">16691568</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:9017673">9017673</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Computational+Chemistry&rft.atitle=RM1%3A+A+reparameterization+of+AM1+for+H%2C+C%2C+N%2C+O%2C+P%2C+S%2C+F%2C+Cl%2C+Br%2C+and+I&rft.volume=27&rft.issue=10&rft.pages=1101-1111&rft.date=2006&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A9017673%23id-name%3DS2CID&rft_id=info%3Apmid%2F16691568&rft_id=info%3Adoi%2F10.1002%2Fjcc.20425&rft.au=Gerd+B.+Rocha&rft.au=Ricardo+O.+Freire&rft.au=Alfredo+M.+Simas&rft.au=James+J.+P.+Stewart&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-20"><span class="mw-cite-backlink"><b><a href="#cite_ref-20">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJames_J._P._Stewart2007" class="citation journal cs1">James J. P. Stewart (2007). <a rel="nofollow" class="external text" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2039871">"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements"</a>. <i>The Journal of Molecular Modeling</i>. <b>13</b> (12). Springer: 1173–1213. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1007%2Fs00894-007-0233-4">10.1007/s00894-007-0233-4</a>. <a href="/wiki/PMC_(identifier)" class="mw-redirect" title="PMC (identifier)">PMC</a> <span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2039871">2039871</a></span>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17828561">17828561</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Molecular+Modeling&rft.atitle=Optimization+of+Parameters+for+Semiempirical+Methods+V%3A+Modification+of+NDDO+Approximations+and+Application+to+70+Elements&rft.volume=13&rft.issue=12&rft.pages=1173-1213&rft.date=2007&rft_id=https%3A%2F%2Fwww.ncbi.nlm.nih.gov%2Fpmc%2Farticles%2FPMC2039871%23id-name%3DPMC&rft_id=info%3Apmid%2F17828561&rft_id=info%3Adoi%2F10.1007%2Fs00894-007-0233-4&rft.au=James+J.+P.+Stewart&rft_id=https%3A%2F%2Fwww.ncbi.nlm.nih.gov%2Fpmc%2Farticles%2FPMC2039871&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-SM8-21"><span class="mw-cite-backlink">^ <a href="#cite_ref-SM8_21-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-SM8_21-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAleksandr_V._MarenichRyan_M._OlsonCasey_P._KellyChristopher_J._Cramer2007" class="citation journal cs1">Aleksandr V. Marenich; Ryan M. Olson; Casey P. Kelly; <a href="/wiki/Christopher_J._Cramer" title="Christopher J. Cramer">Christopher J. Cramer</a> & Donald G. Truhlar (2007). "Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges". <i>Journal of Chemical Theory and Computation</i>. <b>3</b> (6). ACS Publications: 2011–2033. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fct7001418">10.1021/ct7001418</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/26636198">26636198</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+Chemical+Theory+and+Computation&rft.atitle=Self-Consistent+Reaction+Field+Model+for+Aqueous+and+Nonaqueous+Solutions+Based+on+Accurate+Polarized+Partial+Charges&rft.volume=3&rft.issue=6&rft.pages=2011-2033&rft.date=2007&rft_id=info%3Adoi%2F10.1021%2Fct7001418&rft_id=info%3Apmid%2F26636198&rft.au=Aleksandr+V.+Marenich&rft.au=Ryan+M.+Olson&rft.au=Casey+P.+Kelly&rft.au=Christopher+J.+Cramer&rft.au=Donald+G.+Truhlar&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-B88-22"><span class="mw-cite-backlink">^ <a href="#cite_ref-B88_22-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-B88_22-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-B88_22-2"><sup><i><b>c</b></i></sup></a> <a href="#cite_ref-B88_22-3"><sup><i><b>d</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFA._D._Becke1988" class="citation journal cs1">A. D. Becke (1988). "Density-functional exchange-energy approximation with correct asymptotic behavior". <i>Physical Review A</i>. <b>38</b> (6). American Physical Society: 3098–3100. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1988PhRvA..38.3098B">1988PhRvA..38.3098B</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevA.38.3098">10.1103/PhysRevA.38.3098</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/9900728">9900728</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+A&rft.atitle=Density-functional+exchange-energy+approximation+with+correct+asymptotic+behavior&rft.volume=38&rft.issue=6&rft.pages=3098-3100&rft.date=1988&rft_id=info%3Apmid%2F9900728&rft_id=info%3Adoi%2F10.1103%2FPhysRevA.38.3098&rft_id=info%3Abibcode%2F1988PhRvA..38.3098B&rft.au=A.+D.+Becke&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-23"><span class="mw-cite-backlink"><b><a href="#cite_ref-23">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_P._Perdew1986" class="citation journal cs1">John P. Perdew (1986). "Density-functional approximation for the correlation energy of the inhomogeneous electron gas". <i>Physical Review B</i>. <b>33</b> (12). American Physical Society: 8822–8824. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1986PhRvB..33.8822P">1986PhRvB..33.8822P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.33.8822">10.1103/PhysRevB.33.8822</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/9938299">9938299</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Density-functional+approximation+for+the+correlation+energy+of+the+inhomogeneous+electron+gas&rft.volume=33&rft.issue=12&rft.pages=8822-8824&rft.date=1986&rft_id=info%3Apmid%2F9938299&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.33.8822&rft_id=info%3Abibcode%2F1986PhRvB..33.8822P&rft.au=John+P.+Perdew&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-LYP-24"><span class="mw-cite-backlink">^ <a href="#cite_ref-LYP_24-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-LYP_24-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-LYP_24-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFLeeWeitao_YangRobert_G._Parr1988" class="citation journal cs1">Lee, Chengeth; Weitao Yang; Robert G. Parr (1988). <a rel="nofollow" class="external text" href="https://cdr.lib.unc.edu/downloads/p2677460w">"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density"</a>. <i>Physical Review B</i>. <b>37</b> (2). American Physical Society: 785–789. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1988PhRvB..37..785L">1988PhRvB..37..785L</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.37.785">10.1103/PhysRevB.37.785</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/9944570">9944570</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Development+of+the+Colle-Salvetti+correlation-energy+formula+into+a+functional+of+the+electron+density&rft.volume=37&rft.issue=2&rft.pages=785-789&rft.date=1988&rft_id=info%3Apmid%2F9944570&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.37.785&rft_id=info%3Abibcode%2F1988PhRvB..37..785L&rft.aulast=Lee&rft.aufirst=Chengeth&rft.au=Weitao+Yang&rft.au=Robert+G.+Parr&rft_id=https%3A%2F%2Fcdr.lib.unc.edu%2Fdownloads%2Fp2677460w&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-B3LYP-25"><span class="mw-cite-backlink">^ <a href="#cite_ref-B3LYP_25-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-B3LYP_25-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-B3LYP_25-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFP._J._StephensF._J._DevlinC._F._ChabalowskiM._J._Frisch1994" class="citation journal cs1">P. J. Stephens; F. J. Devlin; C. F. Chabalowski; M. J. Frisch (1994). "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields". <i>The Journal of Physical Chemistry</i>. <b>98</b> (45). ACS Publications: 11623–11627. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fj100096a001">10.1021/j100096a001</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:97035345">97035345</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Physical+Chemistry&rft.atitle=Ab+Initio+Calculation+of+Vibrational+Absorption+and+Circular+Dichroism+Spectra+Using+Density+Functional+Force+Fields&rft.volume=98&rft.issue=45&rft.pages=11623-11627&rft.date=1994&rft_id=info%3Adoi%2F10.1021%2Fj100096a001&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A97035345%23id-name%3DS2CID&rft.au=P.+J.+Stephens&rft.au=F.+J.+Devlin&rft.au=C.+F.+Chabalowski&rft.au=M.+J.+Frisch&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-EDF1-26"><span class="mw-cite-backlink">^ <a href="#cite_ref-EDF1_26-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-EDF1_26-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-EDF1_26-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFRoss_D._Adamsona,_Peter_M._W._Gill_and_John_A._Pople1998" class="citation journal cs1">Ross D. Adamsona, Peter M. W. Gill and John A. Pople (1998). "Empirical density functionals". <i>Chemical Physics Letters</i>. <b>284</b> (5–6). Elsevier: 6–11. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1998CPL...284....6A">1998CPL...284....6A</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2897%2901282-7">10.1016/S0009-2614(97)01282-7</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=Empirical+density+functionals&rft.volume=284&rft.issue=5%E2%80%936&rft.pages=6-11&rft.date=1998&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2897%2901282-7&rft_id=info%3Abibcode%2F1998CPL...284....6A&rft.au=Ross+D.+Adamsona%2C+Peter+M.+W.+Gill+and+John+A.+Pople&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-EDF2-27"><span class="mw-cite-backlink">^ <a href="#cite_ref-EDF2_27-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-EDF2_27-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-EDF2_27-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFPeter_M._W._Gill,_Yeh_Lin_Ching_and_Michael_W._George2004" class="citation journal cs1">Peter M. W. Gill, Yeh Lin Ching and Michael W. George (2004). "EDF2: A density functional for predicting molecular vibrational frequencies". <i>Australian Journal of Chemistry</i>. <b>57</b> (4). Commonwealth Scientific and Industrial Research Organization: 365–370. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1071%2FCH03263">10.1071/CH03263</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Australian+Journal+of+Chemistry&rft.atitle=EDF2%3A+A+density+functional+for+predicting+molecular+vibrational+frequencies&rft.volume=57&rft.issue=4&rft.pages=365-370&rft.date=2004&rft_id=info%3Adoi%2F10.1071%2FCH03263&rft.au=Peter+M.+W.+Gill%2C+Yeh+Lin+Ching+and+Michael+W.+George&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-M06-28"><span class="mw-cite-backlink">^ <a href="#cite_ref-M06_28-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-M06_28-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-M06_28-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFYan_ZhaoDonald_G._Truhlar2008" class="citation journal cs1">Yan Zhao & Donald G. Truhlar (2008). <a rel="nofollow" class="external text" href="https://doi.org/10.1007%2Fs00214-007-0310-x">"The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals"</a>. <i>Theoretical Chemistry Accounts</i>. <b>120</b> (1–3). Springer Berlin / Heidelberg: 215–241. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1007%2Fs00214-007-0310-x">10.1007/s00214-007-0310-x</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Theoretical+Chemistry+Accounts&rft.atitle=The+M06+suite+of+density+functionals+for+main+group+thermochemistry%2C+thermochemical+kinetics%2C+noncovalent+interactions%2C+excited+states%2C+and+transition+elements%3A+two+new+functionals+and+systematic+testing+of+four+M06-class+functionals+and+12+other+functionals&rft.volume=120&rft.issue=1%E2%80%933&rft.pages=215-241&rft.date=2008&rft_id=info%3Adoi%2F10.1007%2Fs00214-007-0310-x&rft.au=Yan+Zhao&rft.au=Donald+G.+Truhlar&rft_id=https%3A%2F%2Fdoi.org%2F10.1007%252Fs00214-007-0310-x&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-ωB97X-D-29"><span class="mw-cite-backlink">^ <a href="#cite_ref-ωB97X-D_29-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-ωB97X-D_29-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJ._D._ChaiMartin_Head-Gordon2008" class="citation journal cs1">J. D. Chai & Martin Head-Gordon (2008). <a rel="nofollow" class="external text" href="https://digital.library.unt.edu/ark:/67531/metadc929924/">"Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections"</a>. <i>Physical Chemistry Chemical Physics</i>. <b>10</b> (44). RSC Publishing: 6615–66120. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2008PCCP...10.6615C">2008PCCP...10.6615C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1039%2Fb810189b">10.1039/b810189b</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/18989472">18989472</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:32301575">32301575</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Chemistry+Chemical+Physics&rft.atitle=Long-range+corrected+hybrid+density+functionals+with+damped+atom-atom+dispersion+corrections&rft.volume=10&rft.issue=44&rft.pages=6615-66120&rft.date=2008&rft_id=info%3Adoi%2F10.1039%2Fb810189b&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A32301575%23id-name%3DS2CID&rft_id=info%3Apmid%2F18989472&rft_id=info%3Abibcode%2F2008PCCP...10.6615C&rft.au=J.+D.+Chai&rft.au=Martin+Head-Gordon&rft_id=https%3A%2F%2Fdigital.library.unt.edu%2Fark%3A%2F67531%2Fmetadc929924%2F&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-NIST_database-30"><span class="mw-cite-backlink">^ <a href="#cite_ref-NIST_database_30-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-NIST_database_30-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><a rel="nofollow" class="external text" href="http://webbook.nist.gov/chemistry/">NIST Chemistry WebBook</a>. nist.gov</span> </li> <li id="cite_note-31"><span class="mw-cite-backlink"><b><a href="#cite_ref-31">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFP.A.M._Dirac1930" class="citation journal cs1">P.A.M. Dirac (1930). <a rel="nofollow" class="external text" href="https://doi.org/10.1017%2FS0305004100016108">"Note on Exchange Phenomena in the Thomas Atom"</a>. <i>Mathematical Proceedings of the Cambridge Philosophical Society</i>. <b>26</b> (3). Cambridge Journals: 376–385. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1930PCPS...26..376D">1930PCPS...26..376D</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1017%2FS0305004100016108">10.1017/S0305004100016108</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Mathematical+Proceedings+of+the+Cambridge+Philosophical+Society&rft.atitle=Note+on+Exchange+Phenomena+in+the+Thomas+Atom&rft.volume=26&rft.issue=3&rft.pages=376-385&rft.date=1930&rft_id=info%3Adoi%2F10.1017%2FS0305004100016108&rft_id=info%3Abibcode%2F1930PCPS...26..376D&rft.au=P.A.M.+Dirac&rft_id=https%3A%2F%2Fdoi.org%2F10.1017%252FS0305004100016108&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-32"><span class="mw-cite-backlink"><b><a href="#cite_ref-32">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFPeter_M._W._Gill1996" class="citation journal cs1">Peter M. W. Gill (1996). "A new gradient-corrected exchange functional". <i>Molecular Physics</i>. <b>89</b> (2). Taylor & Francis: 433–445. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1996MolPh..89..433G">1996MolPh..89..433G</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1080%2F00268979609482484">10.1080/00268979609482484</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Molecular+Physics&rft.atitle=A+new+gradient-corrected+exchange+functional&rft.volume=89&rft.issue=2&rft.pages=433-445&rft.date=1996&rft_id=info%3Adoi%2F10.1080%2F00268979609482484&rft_id=info%3Abibcode%2F1996MolPh..89..433G&rft.au=Peter+M.+W.+Gill&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-33"><span class="mw-cite-backlink"><b><a href="#cite_ref-33">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFA.T.B._GilbertP.M.W._Gill1999" class="citation journal cs1">A.T.B. Gilbert & P.M.W. Gill (1999). "Decomposition of exchange-correlation energies". <i>Chemical Physics Letters</i>. <b>312</b> (5–6). Elsevier: 511–521. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1999CPL...312..511G">1999CPL...312..511G</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2899%2900836-2">10.1016/S0009-2614(99)00836-2</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=Decomposition+of+exchange-correlation+energies&rft.volume=312&rft.issue=5%E2%80%936&rft.pages=511-521&rft.date=1999&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2899%2900836-2&rft_id=info%3Abibcode%2F1999CPL...312..511G&rft.au=A.T.B.+Gilbert&rft.au=P.M.W.+Gill&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-34"><span class="mw-cite-backlink"><b><a href="#cite_ref-34">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_P._PerdewYue_Wang1992" class="citation journal cs1">John P. Perdew & Yue Wang (1992). "Accurate and simple analytic representation of the electron-gas correlation energy". <i>Physical Review B</i>. <b>45</b> (23). American Physical Society: 13244–13249. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1992PhRvB..4513244P">1992PhRvB..4513244P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.45.13244">10.1103/PhysRevB.45.13244</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/10001404">10001404</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Accurate+and+simple+analytic+representation+of+the+electron-gas+correlation+energy&rft.volume=45&rft.issue=23&rft.pages=13244-13249&rft.date=1992&rft_id=info%3Apmid%2F10001404&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.45.13244&rft_id=info%3Abibcode%2F1992PhRvB..4513244P&rft.au=John+P.+Perdew&rft.au=Yue+Wang&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-35"><span class="mw-cite-backlink"><b><a href="#cite_ref-35">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFVoskoWilkNusair1980" class="citation journal cs1">Vosko, S.H.; Wilk, L.; Nusair, M. (1980). <a rel="nofollow" class="external text" href="https://cloudfront.escholarship.org/dist/prd/content/qt23j4q7zm/qt23j4q7zm.pdf?t=obcp14">"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis"</a> <span class="cs1-format">(PDF)</span>. <i>Canadian Journal of Physics</i>. <b>58</b> (8). NRC Research Press: 1200–1211. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1980CaJPh..58.1200V">1980CaJPh..58.1200V</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1139%2Fp80-159">10.1139/p80-159</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:122287164">122287164</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Canadian+Journal+of+Physics&rft.atitle=Accurate+spin-dependent+electron+liquid+correlation+energies+for+local+spin+density+calculations%3A+a+critical+analysis&rft.volume=58&rft.issue=8&rft.pages=1200-1211&rft.date=1980&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A122287164%23id-name%3DS2CID&rft_id=info%3Adoi%2F10.1139%2Fp80-159&rft_id=info%3Abibcode%2F1980CaJPh..58.1200V&rft.aulast=Vosko&rft.aufirst=S.H.&rft.au=Wilk%2C+L.&rft.au=Nusair%2C+M.&rft_id=https%3A%2F%2Fcloudfront.escholarship.org%2Fdist%2Fprd%2Fcontent%2Fqt23j4q7zm%2Fqt23j4q7zm.pdf%3Ft%3Dobcp14&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-36"><span class="mw-cite-backlink"><b><a href="#cite_ref-36">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_P._PerdewYue_Wang1992" class="citation journal cs1">John P. Perdew & Yue Wang (1992). "Accurate and simple analytic representation of the electron-gas correlation energy". <i>Physical Review B</i>. <b>45</b> (23). The American Physical Society: 13244–13249. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1992PhRvB..4513244P">1992PhRvB..4513244P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.45.13244">10.1103/PhysRevB.45.13244</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/10001404">10001404</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Accurate+and+simple+analytic+representation+of+the+electron-gas+correlation+energy&rft.volume=45&rft.issue=23&rft.pages=13244-13249&rft.date=1992&rft_id=info%3Apmid%2F10001404&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.45.13244&rft_id=info%3Abibcode%2F1992PhRvB..4513244P&rft.au=John+P.+Perdew&rft.au=Yue+Wang&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-37"><span class="mw-cite-backlink"><b><a href="#cite_ref-37">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJ._P._Perdew1981" class="citation journal cs1">J. P. Perdew (1981). <a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.23.5048">"Density-functional approximation for the correlation energy of the inhomogeneous electron gas"</a>. <i>Physical Review B</i>. <b>23</b> (10). The American Physical Society: 5048–5079. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1981PhRvB..23.5048P">1981PhRvB..23.5048P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.23.5048">10.1103/PhysRevB.23.5048</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Density-functional+approximation+for+the+correlation+energy+of+the+inhomogeneous+electron+gas&rft.volume=23&rft.issue=10&rft.pages=5048-5079&rft.date=1981&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.23.5048&rft_id=info%3Abibcode%2F1981PhRvB..23.5048P&rft.au=J.+P.+Perdew&rft_id=https%3A%2F%2Fdoi.org%2F10.1103%252FPhysRevB.23.5048&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-38"><span class="mw-cite-backlink"><b><a href="#cite_ref-38">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJ._P._PerdewA._Zunger1986" class="citation journal cs1">J. P. Perdew & A. Zunger (1986). "Self-interaction correction to density-functional approximations for many-electron systems". <i>Physical Review B</i>. <b>33</b> (12). The American Physical Society: 8822–8824. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1986PhRvB..33.8822P">1986PhRvB..33.8822P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.33.8822">10.1103/PhysRevB.33.8822</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/9938299">9938299</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Self-interaction+correction+to+density-functional+approximations+for+many-electron+systems&rft.volume=33&rft.issue=12&rft.pages=8822-8824&rft.date=1986&rft_id=info%3Apmid%2F9938299&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.33.8822&rft_id=info%3Abibcode%2F1986PhRvB..33.8822P&rft.au=J.+P.+Perdew&rft.au=A.+Zunger&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-39"><span class="mw-cite-backlink"><b><a href="#cite_ref-39">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_P._PerdewKieron_BurkeMatthias_Ernzerhof1996" class="citation journal cs1">John P. Perdew; Kieron Burke & Matthias Ernzerhof (1996). "Generalized Gradient Approximation Made Simple". <i>Physical Review Letters</i>. <b>77</b> (18). American Physical Society: 3865–3868. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1996PhRvL..77.3865P">1996PhRvL..77.3865P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevLett.77.3865">10.1103/PhysRevLett.77.3865</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/10062328">10062328</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:6425905">6425905</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+Letters&rft.atitle=Generalized+Gradient+Approximation+Made+Simple&rft.volume=77&rft.issue=18&rft.pages=3865-3868&rft.date=1996&rft_id=info%3Adoi%2F10.1103%2FPhysRevLett.77.3865&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A6425905%23id-name%3DS2CID&rft_id=info%3Apmid%2F10062328&rft_id=info%3Abibcode%2F1996PhRvL..77.3865P&rft.au=John+P.+Perdew&rft.au=Kieron+Burke&rft.au=Matthias+Ernzerhof&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-40"><span class="mw-cite-backlink"><b><a href="#cite_ref-40">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFA._D._BeckeM._R._Roussel1989" class="citation journal cs1">A. D. Becke & M. R. Roussel (1989). "Exchange holes in inhomogeneous systems: A coordinate-space model". <i>Physical Review A</i>. <b>39</b> (8). The American Physical Society: 3761–3767. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1989PhRvA..39.3761B">1989PhRvA..39.3761B</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevA.39.3761">10.1103/PhysRevA.39.3761</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/9901696">9901696</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+A&rft.atitle=Exchange+holes+in+inhomogeneous+systems%3A+A+coordinate-space+model&rft.volume=39&rft.issue=8&rft.pages=3761-3767&rft.date=1989&rft_id=info%3Apmid%2F9901696&rft_id=info%3Adoi%2F10.1103%2FPhysRevA.39.3761&rft_id=info%3Abibcode%2F1989PhRvA..39.3761B&rft.au=A.+D.+Becke&rft.au=M.+R.+Roussel&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-41"><span class="mw-cite-backlink"><b><a href="#cite_ref-41">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFA._Daniel_BoeseJan_M._L._Martin2004" class="citation journal cs1">A. Daniel Boese & Jan M. L. Martin (2004). "Development of density functionals for thermochemical kinetics". <i>The Journal of Chemical Physics</i>. <b>121</b> (8): 3405–3417. <a href="/wiki/ArXiv_(identifier)" class="mw-redirect" title="ArXiv (identifier)">arXiv</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://arxiv.org/abs/physics/0405158">physics/0405158</a></span>. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2004JChPh.121.3405B">2004JChPh.121.3405B</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.1774975">10.1063/1.1774975</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/15303903">15303903</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:29764068">29764068</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Development+of+density+functionals+for+thermochemical+kinetics&rft.volume=121&rft.issue=8&rft.pages=3405-3417&rft.date=2004&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A29764068%23id-name%3DS2CID&rft_id=info%3Abibcode%2F2004JChPh.121.3405B&rft_id=info%3Aarxiv%2Fphysics%2F0405158&rft_id=info%3Apmid%2F15303903&rft_id=info%3Adoi%2F10.1063%2F1.1774975&rft.au=A.+Daniel+Boese&rft.au=Jan+M.+L.+Martin&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-42"><span class="mw-cite-backlink"><b><a href="#cite_ref-42">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external text" href="http://comp.chem.umn.edu/truhlar/">Truhlar Group</a></span> </li> <li id="cite_note-M05-43"><span class="mw-cite-backlink">^ <a href="#cite_ref-M05_43-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-M05_43-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFYan_ZhaoNathan_E._SchultzDonald_G._Truhlar2006" class="citation journal cs1">Yan Zhao; Nathan E. Schultz & Donald G. Truhlar (2006). "Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parameterization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions". <i>Journal of Chemical Theory and Computation</i>. <b>2</b> (2). ACS Publications: 364–382. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fct0502763">10.1021/ct0502763</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/26626525">26626525</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+Chemical+Theory+and+Computation&rft.atitle=Design+of+Density+Functionals+by+Combining+the+Method+of+Constraint+Satisfaction+with+Parameterization+for+Thermochemistry%2C+Thermochemical+Kinetics%2C+and+Noncovalent+Interactions&rft.volume=2&rft.issue=2&rft.pages=364-382&rft.date=2006&rft_id=info%3Adoi%2F10.1021%2Fct0502763&rft_id=info%3Apmid%2F26626525&rft.au=Yan+Zhao&rft.au=Nathan+E.+Schultz&rft.au=Donald+G.+Truhlar&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-44"><span class="mw-cite-backlink"><b><a href="#cite_ref-44">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFYan_ZhaoDonald_G._Truhlar2008" class="citation journal cs1">Yan Zhao & Donald G. Truhlar (2008). "A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions". <i>The Journal of Chemical Physics</i>. <b>125</b> (19). American Institute of Physics: 194101–194119. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2006JChPh.125s4101Z">2006JChPh.125s4101Z</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.2370993">10.1063/1.2370993</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17129083">17129083</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=A+new+local+density+functional+for+main-group+thermochemistry%2C+transition+metal+bonding%2C+thermochemical+kinetics%2C+and+noncovalent+interactions&rft.volume=125&rft.issue=19&rft.pages=194101-194119&rft.date=2008&rft_id=info%3Apmid%2F17129083&rft_id=info%3Adoi%2F10.1063%2F1.2370993&rft_id=info%3Abibcode%2F2006JChPh.125s4101Z&rft.au=Yan+Zhao&rft.au=Donald+G.+Truhlar&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-45"><span class="mw-cite-backlink"><b><a href="#cite_ref-45">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFYan_ZhaoDonald_G._Truhlar2008" class="citation journal cs1">Yan Zhao & Donald G. Truhlar (2008). "Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States". <i>The Journal of Physical Chemistry A</i>. <b>110</b> (49). ACS Publications: 13126–13130. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2006JPCA..11013126Z">2006JPCA..11013126Z</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fjp066479k">10.1021/jp066479k</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17149824">17149824</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Physical+Chemistry+A&rft.atitle=Density+Functional+for+Spectroscopy%3A+No+Long-Range+Self-Interaction+Error%2C+Good+Performance+for+Rydberg+and+Charge-Transfer+States%2C+and+Better+Performance+on+Average+than+B3LYP+for+Ground+States&rft.volume=110&rft.issue=49&rft.pages=13126-13130&rft.date=2008&rft_id=info%3Apmid%2F17149824&rft_id=info%3Adoi%2F10.1021%2Fjp066479k&rft_id=info%3Abibcode%2F2006JPCA..11013126Z&rft.au=Yan+Zhao&rft.au=Donald+G.+Truhlar&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-46"><span class="mw-cite-backlink"><b><a href="#cite_ref-46">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external text" href="http://www.cchem.berkeley.edu/mhggrp/Head-Gordon_Home.html">Head-Gordon Group</a></span> </li> <li id="cite_note-ωB97-47"><span class="mw-cite-backlink">^ <a href="#cite_ref-ωB97_47-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-ωB97_47-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJeng-Da_ChaiMartin_Head-Gordon2006" class="citation journal cs1">Jeng-Da Chai & Martin Head-Gordon (2006). <a rel="nofollow" class="external text" href="http://ntur.lib.ntu.edu.tw/bitstream/246246/221148/-1/05.pdf">"Systematic optimization of long-range corrected hybrid density functionals"</a> <span class="cs1-format">(PDF)</span>. <i>The Journal of Chemical Physics</i>. <b>128</b> (8). American Institute of Physics: 084106–084121. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2008JChPh.128h4106C">2008JChPh.128h4106C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.2834918">10.1063/1.2834918</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/18315032">18315032</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Systematic+optimization+of+long-range+corrected+hybrid+density+functionals&rft.volume=128&rft.issue=8&rft.pages=084106-084121&rft.date=2006&rft_id=info%3Apmid%2F18315032&rft_id=info%3Adoi%2F10.1063%2F1.2834918&rft_id=info%3Abibcode%2F2008JChPh.128h4106C&rft.au=Jeng-Da+Chai&rft.au=Martin+Head-Gordon&rft_id=http%3A%2F%2Fntur.lib.ntu.edu.tw%2Fbitstream%2F246246%2F221148%2F-1%2F05.pdf&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-48"><span class="mw-cite-backlink"><b><a href="#cite_ref-48">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFGeorge_D._PurvisRodney_J._Bartlett1982" class="citation journal cs1">George D. Purvis & Rodney J. Bartlett (1982). "A full coupled-cluster singles and doubles model: The inclusion of disconnected triples". <i>The Journal of Chemical Physics</i>. <b>76</b> (4). The American Institute of Physics: 1910–1919. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1982JChPh..76.1910P">1982JChPh..76.1910P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.443164">10.1063/1.443164</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=A+full+coupled-cluster+singles+and+doubles+model%3A+The+inclusion+of+disconnected+triples&rft.volume=76&rft.issue=4&rft.pages=1910-1919&rft.date=1982&rft_id=info%3Adoi%2F10.1063%2F1.443164&rft_id=info%3Abibcode%2F1982JChPh..76.1910P&rft.au=George+D.+Purvis&rft.au=Rodney+J.+Bartlett&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-49"><span class="mw-cite-backlink"><b><a href="#cite_ref-49">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKrishnan_RaghavachariGary_W._TrucksJohn_A._Pople_andMartin_Head-Gordon1989" class="citation journal cs1">Krishnan Raghavachari; Gary W. Trucks; John A. Pople and; Martin Head-Gordon (1989). "A fifth-order perturbation comparison of electron correlation theories". <i>Chemical Physics Letters</i>. <b>157</b> (6). Elsevier Science: 479–483. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1989CPL...157..479R">1989CPL...157..479R</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2889%2987395-6">10.1016/S0009-2614(89)87395-6</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=A+fifth-order+perturbation+comparison+of+electron+correlation+theories&rft.volume=157&rft.issue=6&rft.pages=479-483&rft.date=1989&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2889%2987395-6&rft_id=info%3Abibcode%2F1989CPL...157..479R&rft.au=Krishnan+Raghavachari&rft.au=Gary+W.+Trucks&rft.au=John+A.+Pople+and&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-50"><span class="mw-cite-backlink"><b><a href="#cite_ref-50">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFTroy_Van_VoorhisMartin_Head-Gordon2001" class="citation journal cs1">Troy Van Voorhis & Martin Head-Gordon (2001). "Two-body coupled cluster expansions". <i>The Journal of Chemical Physics</i>. <b>115</b> (11). The American Institute of Physics: 5033–5041. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2001JChPh.115.5033V">2001JChPh.115.5033V</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.1390516">10.1063/1.1390516</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Two-body+coupled+cluster+expansions&rft.volume=115&rft.issue=11&rft.pages=5033-5041&rft.date=2001&rft_id=info%3Adoi%2F10.1063%2F1.1390516&rft_id=info%3Abibcode%2F2001JChPh.115.5033V&rft.au=Troy+Van+Voorhis&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-51"><span class="mw-cite-backlink"><b><a href="#cite_ref-51">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFC._David_SherrillAnna_I._KrylovEdward_F._C._ByrdMartin_Head-Gordon1998" class="citation journal cs1">C. David Sherrill; Anna I. Krylov; Edward F. C. Byrd & Martin Head-Gordon (1998). "Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in <span class="chemf nowrap">O<span class="nowrap"><span style="display:inline-block;margin-bottom:-0.3em;vertical-align:-0.4em;line-height:1em;font-size:80%;text-align:left"><sup style="font-size:inherit;line-height:inherit;vertical-align:baseline">+</sup><br /><sub style="font-size:inherit;line-height:inherit;vertical-align:baseline">4</sub></span></span></span>". <i>The Journal of Chemical Physics</i>. <b>109</b> (11). The American Institute of Physics: 4171–4182. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1998JChPh.109.4171S">1998JChPh.109.4171S</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.477023">10.1063/1.477023</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Energies+and+analytic+gradients+for+a+coupled-cluster+doubles+model+using+variational+Brueckner+orbitals%3A+Application+to+symmetry+breaking+in+%3Cspan+class%3D%22chemf+nowrap%22%3EO%3Cspan+class%3D%22nowrap%22%3E%3Cspan+style%3D%22display%3Ainline-block%3Bmargin-bottom%3A-0.3em%3Bvertical-align%3A-0.4em%3Bline-height%3A1em%3Bfont-size%3A80%25%3Btext-align%3Aleft%22%3E%3Csup+style%3D%22font-size%3Ainherit%3Bline-height%3Ainherit%3Bvertical-align%3Abaseline%22%3E%2B%3C%2Fsup%3E%3Cbr+%2F%3E%3Csub+style%3D%22font-size%3Ainherit%3Bline-height%3Ainherit%3Bvertical-align%3Abaseline%22%3E4%3C%2Fsub%3E%3C%2Fspan%3E%3C%2Fspan%3E%3C%2Fspan%3E&rft.volume=109&rft.issue=11&rft.pages=4171-4182&rft.date=1998&rft_id=info%3Adoi%2F10.1063%2F1.477023&rft_id=info%3Abibcode%2F1998JChPh.109.4171S&rft.au=C.+David+Sherrill&rft.au=Anna+I.+Krylov&rft.au=Edward+F.+C.+Byrd&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-52"><span class="mw-cite-backlink"><b><a href="#cite_ref-52">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSteven_R._GwaltneyMartin_Head-Gordon2000" class="citation journal cs1">Steven R. Gwaltney & Martin Head-Gordon (2000). "A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian". <i>Chemical Physics Letters</i>. <b>323</b> (1–2). Elsevier: 21–28. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2000CPL...323...21G">2000CPL...323...21G</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2800%2900423-1">10.1016/S0009-2614(00)00423-1</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=A+second-order+correction+to+singles+and+doubles+coupled-cluster+methods+based+on+a+perturbative+expansion+of+a+similarity-transformed+Hamiltonian&rft.volume=323&rft.issue=1%E2%80%932&rft.pages=21-28&rft.date=2000&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2800%2900423-1&rft_id=info%3Abibcode%2F2000CPL...323...21G&rft.au=Steven+R.+Gwaltney&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-53"><span class="mw-cite-backlink"><b><a href="#cite_ref-53">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFTroy_Van_VoorhisMartin_Head-Gordon2000" class="citation journal cs1">Troy Van Voorhis & Martin Head-Gordon (2000). "The quadratic coupled cluster doubles model". <i>Chemical Physics Letters</i>. <b>330</b> (5–6). Elsevier: 585–594. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2000CPL...330..585V">2000CPL...330..585V</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2800%2901137-4">10.1016/S0009-2614(00)01137-4</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=The+quadratic+coupled+cluster+doubles+model&rft.volume=330&rft.issue=5%E2%80%936&rft.pages=585-594&rft.date=2000&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2800%2901137-4&rft_id=info%3Abibcode%2F2000CPL...330..585V&rft.au=Troy+Van+Voorhis&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-VCC_1998-54"><span class="mw-cite-backlink">^ <a href="#cite_ref-VCC_1998_54-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-VCC_1998_54-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-VCC_1998_54-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAnna_I._KrylovC._David_SherrillEdward_F._C._ByrdMartin_Head-Gordon1998" class="citation journal cs1">Anna I. Krylov; C. David Sherrill; Edward F. C. Byrd & Martin Head-Gordon (1998). "Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model". <i>The Journal of Chemical Physics</i>. <b>109</b> (24). The American Institute of Physics: 10669–10678. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1998JChPh.10910669K">1998JChPh.10910669K</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.477764">10.1063/1.477764</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Size-consistent+wave+functions+for+nondynamical+correlation+energy%3A+The+valence+active+space+optimized+orbital+coupled-cluster+doubles+model&rft.volume=109&rft.issue=24&rft.pages=10669-10678&rft.date=1998&rft_id=info%3Adoi%2F10.1063%2F1.477764&rft_id=info%3Abibcode%2F1998JChPh.10910669K&rft.au=Anna+I.+Krylov&rft.au=C.+David+Sherrill&rft.au=Edward+F.+C.+Byrd&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-MP2-55"><span class="mw-cite-backlink">^ <a href="#cite_ref-MP2_55-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-MP2_55-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFChr._MøllerM._S._Plesset1934" class="citation journal cs1">Chr. Møller & M. S. Plesset (1934). <a rel="nofollow" class="external text" href="https://authors.library.caltech.edu/1753/1/MOLpr34.pdf">"Note on an Approximation Treatment form Many-Electron Systems"</a> <span class="cs1-format">(PDF)</span>. <i>Physical Review</i>. <b>46</b> (7). The American Physical Society: 618–622. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1934PhRv...46..618M">1934PhRv...46..618M</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRev.46.618">10.1103/PhysRev.46.618</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review&rft.atitle=Note+on+an+Approximation+Treatment+form+Many-Electron+Systems&rft.volume=46&rft.issue=7&rft.pages=618-622&rft.date=1934&rft_id=info%3Adoi%2F10.1103%2FPhysRev.46.618&rft_id=info%3Abibcode%2F1934PhRv...46..618M&rft.au=Chr.+M%C3%B8ller&rft.au=M.+S.+Plesset&rft_id=https%3A%2F%2Fauthors.library.caltech.edu%2F1753%2F1%2FMOLpr34.pdf&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-56"><span class="mw-cite-backlink"><b><a href="#cite_ref-56">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHead-GordonPopleFrisch1988" class="citation journal cs1">Head-Gordon, Martin; Pople, John A.; Frisch, Michael J. (1988). "MP2 energy evaluation by direct methods". <i>Chemical Physics Letters</i>. <b>153</b> (6): 503–506. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1988CPL...153..503H">1988CPL...153..503H</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2F0009-2614%2888%2985250-3">10.1016/0009-2614(88)85250-3</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=MP2+energy+evaluation+by+direct+methods&rft.volume=153&rft.issue=6&rft.pages=503-506&rft.date=1988&rft_id=info%3Adoi%2F10.1016%2F0009-2614%2888%2985250-3&rft_id=info%3Abibcode%2F1988CPL...153..503H&rft.aulast=Head-Gordon&rft.aufirst=Martin&rft.au=Pople%2C+John+A.&rft.au=Frisch%2C+Michael+J.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-57"><span class="mw-cite-backlink"><b><a href="#cite_ref-57">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFPopleSeegerKrishnan1977" class="citation journal cs1">Pople, J. A.; Seeger, R.; Krishnan, R. (1977). "Variational configuration interaction methods and comparison with perturbation theory". <i>International Journal of Quantum Chemistry</i>. <b>12</b> (S11): 149–163. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fqua.560120820">10.1002/qua.560120820</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=International+Journal+of+Quantum+Chemistry&rft.atitle=Variational+configuration+interaction+methods+and+comparison+with+perturbation+theory&rft.volume=12&rft.issue=S11&rft.pages=149-163&rft.date=1977&rft_id=info%3Adoi%2F10.1002%2Fqua.560120820&rft.aulast=Pople&rft.aufirst=J.+A.&rft.au=Seeger%2C+R.&rft.au=Krishnan%2C+R.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-58"><span class="mw-cite-backlink"><b><a href="#cite_ref-58">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFPopleBinkleySeeger1976" class="citation journal cs1">Pople, John A.; Binkley, J. Stephen; Seeger, Rolf (1976). "Theoretical models incorporating electron correlation". <i>International Journal of Quantum Chemistry</i>. <b>10</b> (S10): 1–19. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fqua.560100802">10.1002/qua.560100802</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=International+Journal+of+Quantum+Chemistry&rft.atitle=Theoretical+models+incorporating+electron+correlation&rft.volume=10&rft.issue=S10&rft.pages=1-19&rft.date=1976&rft_id=info%3Adoi%2F10.1002%2Fqua.560100802&rft.aulast=Pople&rft.aufirst=John+A.&rft.au=Binkley%2C+J.+Stephen&rft.au=Seeger%2C+Rolf&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-59"><span class="mw-cite-backlink"><b><a href="#cite_ref-59">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKrishnan_RaghavachariJohn_A._Pople1978" class="citation journal cs1">Krishnan Raghavachari & John A. Pople (1978). "Approximate fourth-order perturbation theory of the electron correlation energy". <i>International Journal of Quantum Chemistry</i>. <b>14</b> (1): 91–100. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fqua.560140109">10.1002/qua.560140109</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=International+Journal+of+Quantum+Chemistry&rft.atitle=Approximate+fourth-order+perturbation+theory+of+the+electron+correlation+energy&rft.volume=14&rft.issue=1&rft.pages=91-100&rft.date=1978&rft_id=info%3Adoi%2F10.1002%2Fqua.560140109&rft.au=Krishnan+Raghavachari&rft.au=John+A.+Pople&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-60"><span class="mw-cite-backlink"><b><a href="#cite_ref-60">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMartin_Feyereisena,_George_FitzgeraldaAndrew_Komornickib1993" class="citation journal cs1">Martin Feyereisena, George Fitzgeralda & Andrew Komornickib (1993). "Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods". <i>Chemical Physics Letters</i>. <b>208</b> (5–6). Elsevier: 359–363. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1993CPL...208..359F">1993CPL...208..359F</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2F0009-2614%2893%2987156-W">10.1016/0009-2614(93)87156-W</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=Scaled+Second-Order+Perturbation+Corrections+to+Configuration+Interaction+Singles%3A+Efficient+and+Reliable+Excitation+Energy+Methods&rft.volume=208&rft.issue=5%E2%80%936&rft.pages=359-363&rft.date=1993&rft_id=info%3Adoi%2F10.1016%2F0009-2614%2893%2987156-W&rft_id=info%3Abibcode%2F1993CPL...208..359F&rft.au=Martin+Feyereisena%2C+George+Fitzgeralda&rft.au=Andrew+Komornickib&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-61"><span class="mw-cite-backlink"><b><a href="#cite_ref-61">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFFlorian_WeigendMarco_Häser1997" class="citation journal cs1">Florian Weigend & Marco Häser (1997). "RI-MP2: first derivatives and global consistency". <i>Theoretical Chemistry Accounts</i>. <b>97</b> (1–4). Springer Berlin / Heidelberg: 331–340. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1007%2Fs002140050269">10.1007/s002140050269</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:97649855">97649855</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Theoretical+Chemistry+Accounts&rft.atitle=RI-MP2%3A+first+derivatives+and+global+consistency&rft.volume=97&rft.issue=1%E2%80%934&rft.pages=331-340&rft.date=1997&rft_id=info%3Adoi%2F10.1007%2Fs002140050269&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A97649855%23id-name%3DS2CID&rft.au=Florian+Weigend&rft.au=Marco+H%C3%A4ser&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-62"><span class="mw-cite-backlink"><b><a href="#cite_ref-62">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFRobert_A._Distasio_J.R.Ryan_P._SteeleYoung_Min_RheeYihan_Shao2007" class="citation journal cs1">Robert A. Distasio J.R.; Ryan P. Steele; Young Min Rhee; Yihan Shao & Martin Head-Gordon (2007). "An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis". <i>Journal of Computational Chemistry</i>. <b>28</b> (5): 839–856. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.20604">10.1002/jcc.20604</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17219361">17219361</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:8438511">8438511</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+Computational+Chemistry&rft.atitle=An+improved+algorithm+for+analytical+gradient+evaluation+in+resolution-of-the-identity+second-order+M%C3%B8ller-Plesset+perturbation+theory%3A+Application+to+alanine+tetrapeptide+conformational+analysis&rft.volume=28&rft.issue=5&rft.pages=839-856&rft.date=2007&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A8438511%23id-name%3DS2CID&rft_id=info%3Apmid%2F17219361&rft_id=info%3Adoi%2F10.1002%2Fjcc.20604&rft.au=Robert+A.+Distasio+J.R.&rft.au=Ryan+P.+Steele&rft.au=Young+Min+Rhee&rft.au=Yihan+Shao&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Erich_Runge_and_E._K._U._Gross_997–1000-63"><span class="mw-cite-backlink">^ <a href="#cite_ref-Erich_Runge_and_E._K._U._Gross_997–1000_63-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Erich_Runge_and_E._K._U._Gross_997–1000_63-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFErich_RungeE._K._U._Gross1984" class="citation journal cs1">Erich Runge & E. K. U. Gross (1984). "Density-Functional Theory for Time-Dependent Systems". <i>Physical Review Letters</i>. <b>52</b> (12). American Physical Society: 997–1000. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1984PhRvL..52..997R">1984PhRvL..52..997R</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevLett.52.997">10.1103/PhysRevLett.52.997</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+Letters&rft.atitle=Density-Functional+Theory+for+Time-Dependent+Systems&rft.volume=52&rft.issue=12&rft.pages=997-1000&rft.date=1984&rft_id=info%3Adoi%2F10.1103%2FPhysRevLett.52.997&rft_id=info%3Abibcode%2F1984PhRvL..52..997R&rft.au=Erich+Runge&rft.au=E.+K.+U.+Gross&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-So_Hirata_and_Martin_Head-Gordon_1999_375–382-64"><span class="mw-cite-backlink">^ <a href="#cite_ref-So_Hirata_and_Martin_Head-Gordon_1999_375–382_64-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-So_Hirata_and_Martin_Head-Gordon_1999_375–382_64-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSo_HirataMartin_Head-Gordon1999" class="citation journal cs1">So Hirata & Martin Head-Gordon (1999). "Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character". <i>Chemical Physics Letters</i>. <b>302</b> (5–6). Elsevier: 375–382. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1999CPL...302..375H">1999CPL...302..375H</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0009-2614%2899%2900137-2">10.1016/S0009-2614(99)00137-2</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=Time-dependent+density+functional+theory+for+radicals%3A+An+improved+description+of+excited+states+with+substantial+double+excitation+character&rft.volume=302&rft.issue=5%E2%80%936&rft.pages=375-382&rft.date=1999&rft_id=info%3Adoi%2F10.1016%2FS0009-2614%2899%2900137-2&rft_id=info%3Abibcode%2F1999CPL...302..375H&rft.au=So+Hirata&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-David_Maurice_and_Martin_Head-Gordon_1533–1541-65"><span class="mw-cite-backlink">^ <a href="#cite_ref-David_Maurice_and_Martin_Head-Gordon_1533–1541_65-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-David_Maurice_and_Martin_Head-Gordon_1533–1541_65-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFDavid_MauriceMartin_Head-Gordon1999" class="citation journal cs1">David Maurice & Martin Head-Gordon (1999). "Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone". <i>Molecular Physics</i>. <b>96</b> (10). Taylor & Francis: 1533–1541. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1999MolPh..96.1533M">1999MolPh..96.1533M</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1080%2F00268979909483096">10.1080/00268979909483096</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Molecular+Physics&rft.atitle=Analytical+second+derivatives+for+excited+electronic+states+using+the+single+excitation+configuration+interaction+method%3A+theory+and+application+to+benzo%5Ba%5Dpyrene+and+chalcone&rft.volume=96&rft.issue=10&rft.pages=1533-1541&rft.date=1999&rft_id=info%3Adoi%2F10.1080%2F00268979909483096&rft_id=info%3Abibcode%2F1999MolPh..96.1533M&rft.au=David+Maurice&rft.au=Martin+Head-Gordon&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Head-Gordon-66"><span class="mw-cite-backlink">^ <a href="#cite_ref-Head-Gordon_66-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Head-Gordon_66-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMartin_Head-GordonRudolph_J._RicoManabu_OumiTimothy_J._Lee1994" class="citation journal cs1">Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi & Timothy J. Lee (1994). <a rel="nofollow" class="external text" href="https://zenodo.org/record/1253844">"A doubles correction to electronic excited states from configuration interaction in the space of single substitutions"</a>. <i>Chemical Physics Letters</i>. <b>219</b> (1–2). Elsevier: 21–29. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1994CPL...219...21H">1994CPL...219...21H</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2F0009-2614%2894%2900070-0">10.1016/0009-2614(94)00070-0</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=A+doubles+correction+to+electronic+excited+states+from+configuration+interaction+in+the+space+of+single+substitutions&rft.volume=219&rft.issue=1%E2%80%932&rft.pages=21-29&rft.date=1994&rft_id=info%3Adoi%2F10.1016%2F0009-2614%2894%2900070-0&rft_id=info%3Abibcode%2F1994CPL...219...21H&rft.au=Martin+Head-Gordon&rft.au=Rudolph+J.+Rico&rft.au=Manabu+Oumi&rft.au=Timothy+J.+Lee&rft_id=https%3A%2F%2Fzenodo.org%2Frecord%2F1253844&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-QCI-67"><span class="mw-cite-backlink">^ <a href="#cite_ref-QCI_67-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-QCI_67-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_A._PopleMartin_Head-GordonKrishnan_Raghavachari1987" class="citation journal cs1">John A. Pople; Martin Head-Gordon & Krishnan Raghavachari (1987). "Quadratic configuration interaction. A general technique for determining electron correlation energies". <i>The Journal of Chemical Physics</i>. <b>87</b> (10). American Institute of Physics: 5968–35975. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1987JChPh..87.5968P">1987JChPh..87.5968P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.453520">10.1063/1.453520</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Quadratic+configuration+interaction.+A+general+technique+for+determining+electron+correlation+energies&rft.volume=87&rft.issue=10&rft.pages=5968-35975&rft.date=1987&rft_id=info%3Adoi%2F10.1063%2F1.453520&rft_id=info%3Abibcode%2F1987JChPh..87.5968P&rft.au=John+A.+Pople&rft.au=Martin+Head-Gordon&rft.au=Krishnan+Raghavachari&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Rhee_5314–5326-68"><span class="mw-cite-backlink">^ <a href="#cite_ref-Rhee_5314–5326_68-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Rhee_5314–5326_68-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFRheeMartin_Head-Gordon2007" class="citation journal cs1">Rhee, Young Min; Martin Head-Gordon (2007). <a rel="nofollow" class="external text" href="https://digital.library.unt.edu/ark:/67531/metadc925761/">"Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods"</a>. <i>The Journal of Physical Chemistry A</i>. <b>111</b> (24). ACS Publications: 5314–5326. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2007JPCA..111.5314R">2007JPCA..111.5314R</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fjp068409j">10.1021/jp068409j</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17521172">17521172</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:20103672">20103672</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Physical+Chemistry+A&rft.atitle=Scaled+Second-Order+Perturbation+Corrections+to+Configuration+Interaction+Singles%3A+Efficient+and+Reliable+Excitation+Energy+Methods&rft.volume=111&rft.issue=24&rft.pages=5314-5326&rft.date=2007&rft_id=info%3Adoi%2F10.1021%2Fjp068409j&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A20103672%23id-name%3DS2CID&rft_id=info%3Apmid%2F17521172&rft_id=info%3Abibcode%2F2007JPCA..111.5314R&rft.aulast=Rhee&rft.aufirst=Young+Min&rft.au=Martin+Head-Gordon&rft_id=https%3A%2F%2Fdigital.library.unt.edu%2Fark%3A%2F67531%2Fmetadc925761%2F&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-69"><span class="mw-cite-backlink"><b><a href="#cite_ref-69">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFLarry_A._CurtissKrishnan_RaghavachariGary_W._TrucksJohn_A._Pople1991" class="citation journal cs1">Larry A. Curtiss; Krishnan Raghavachari; Gary W. Trucks & John A. Pople (1991). <a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.460205">"Gaussian-2 theory for molecular energies of first- and second-row compounds"</a>. <i>The Journal of Chemical Physics</i>. <b>94</b> (11). The American Institute of Physics: 7221–7231. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1991JChPh..94.7221C">1991JChPh..94.7221C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.460205">10.1063/1.460205</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Gaussian-2+theory+for+molecular+energies+of+first-+and+second-row+compounds&rft.volume=94&rft.issue=11&rft.pages=7221-7231&rft.date=1991&rft_id=info%3Adoi%2F10.1063%2F1.460205&rft_id=info%3Abibcode%2F1991JChPh..94.7221C&rft.au=Larry+A.+Curtiss&rft.au=Krishnan+Raghavachari&rft.au=Gary+W.+Trucks&rft.au=John+A.+Pople&rft_id=https%3A%2F%2Fdoi.org%2F10.1063%252F1.460205&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-70"><span class="mw-cite-backlink"><b><a href="#cite_ref-70">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFLarry_A._CurtissKrishnan_RaghavachariPaul_C._RedfernVitaly_Rassolov1998" class="citation journal cs1">Larry A. Curtiss; Krishnan Raghavachari; Paul C. Redfern; Vitaly Rassolov & John A. Pople (1998). "Gaussian-3 (G3) theory for molecules containing first and second-row atoms". <i>The Journal of Chemical Physics</i>. <b>109</b> (18). The American Institute of Physics: 7764–7776. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1998JChPh.109.7764C">1998JChPh.109.7764C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.477422">10.1063/1.477422</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Gaussian-3+%28G3%29+theory+for+molecules+containing+first+and+second-row+atoms&rft.volume=109&rft.issue=18&rft.pages=7764-7776&rft.date=1998&rft_id=info%3Adoi%2F10.1063%2F1.477422&rft_id=info%3Abibcode%2F1998JChPh.109.7764C&rft.au=Larry+A.+Curtiss&rft.au=Krishnan+Raghavachari&rft.au=Paul+C.+Redfern&rft.au=Vitaly+Rassolov&rft.au=John+A.+Pople&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Spartan_manual-71"><span class="mw-cite-backlink">^ <a href="#cite_ref-Spartan_manual_71-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-2"><sup><i><b>c</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-3"><sup><i><b>d</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-4"><sup><i><b>e</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-5"><sup><i><b>f</b></i></sup></a> <a href="#cite_ref-Spartan_manual_71-6"><sup><i><b>g</b></i></sup></a></span> <span class="reference-text"><a rel="nofollow" class="external text" href="http://downloads.wavefun.com/Spartan14Manual.pdf">Spartan Tutorial & User's Guide</a> <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHehreOhlinger2013" class="citation book cs1">Hehre, Warren J.; Ohlinger, William S. (2013). <i>Spartan'14 Tutorial and User's Guide</i>. Irvine, California: Wavefunction, Inc.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Spartan%2714+Tutorial+and+User%27s+Guide&rft.place=Irvine%2C+California&rft.pub=Wavefunction%2C+Inc.&rft.date=2013&rft.aulast=Hehre&rft.aufirst=Warren+J.&rft.au=Ohlinger%2C+William+S.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-GuideBook-72"><span class="mw-cite-backlink">^ <a href="#cite_ref-GuideBook_72-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-GuideBook_72-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-GuideBook_72-2"><sup><i><b>c</b></i></sup></a> <a href="#cite_ref-GuideBook_72-3"><sup><i><b>d</b></i></sup></a></span> <span class="reference-text"><a rel="nofollow" class="external autonumber" href="http://www.wavefun.com/support/AGuidetoMM.pdf">[1]</a> An assessment of most computational models is available. <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHehre2003" class="citation book cs1">Hehre, Warren J. (2003). <i>A Guide to Molecular Mechanics and Quantum Chemical Calculations</i>. Irvine, California: Wavefunction, Inc. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/1-890661-06-6" title="Special:BookSources/1-890661-06-6"><bdi>1-890661-06-6</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=A+Guide+to+Molecular+Mechanics+and+Quantum+Chemical+Calculations&rft.place=Irvine%2C+California&rft.pub=Wavefunction%2C+Inc.&rft.date=2003&rft.isbn=1-890661-06-6&rft.aulast=Hehre&rft.aufirst=Warren+J.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-73"><span class="mw-cite-backlink"><b><a href="#cite_ref-73">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAlan_J._ShustermanGwendolyn_P._Shusterman1997" class="citation journal cs1">Alan J. Shusterman & Gwendolyn P. Shusterman (1997). "Teaching Chemistry with Electron Density Models". <i>The Journal of Chemical Education</i>. <b>74</b> (7). ACS Publications: 771–775. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1997JChEd..74..771S">1997JChEd..74..771S</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fed074p771">10.1021/ed074p771</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Education&rft.atitle=Teaching+Chemistry+with+Electron+Density+Models&rft.volume=74&rft.issue=7&rft.pages=771-775&rft.date=1997&rft_id=info%3Adoi%2F10.1021%2Fed074p771&rft_id=info%3Abibcode%2F1997JChEd..74..771S&rft.au=Alan+J.+Shusterman&rft.au=Gwendolyn+P.+Shusterman&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-74"><span class="mw-cite-backlink"><b><a href="#cite_ref-74">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHehreAlan_ShustermanJanet_Nelson1998" class="citation book cs1">Hehre, Warren J.; Alan Shusterman; Janet Nelson (1998). <i>Molecular Modeling Workbook for Organic Chemistry</i>. Wavefunction, Inc. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/1-890661-06-6" title="Special:BookSources/1-890661-06-6"><bdi>1-890661-06-6</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Molecular+Modeling+Workbook+for+Organic+Chemistry&rft.pub=Wavefunction%2C+Inc.&rft.date=1998&rft.isbn=1-890661-06-6&rft.aulast=Hehre&rft.aufirst=Warren+J.&rft.au=Alan+Shusterman&rft.au=Janet+Nelson&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-75"><span class="mw-cite-backlink"><b><a href="#cite_ref-75">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSmith2010" class="citation book cs1">Smith, Michael B. (2010). <i>Organic Synthesis, 3rd Edition</i>. Wavefunction, Inc. pp. CH.2 & CH.11 modeling problems. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-1-890661-40-3" title="Special:BookSources/978-1-890661-40-3"><bdi>978-1-890661-40-3</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Organic+Synthesis%2C+3rd+Edition&rft.pages=CH.2+%26+CH.11+modeling+problems&rft.pub=Wavefunction%2C+Inc.&rft.date=2010&rft.isbn=978-1-890661-40-3&rft.aulast=Smith&rft.aufirst=Michael+B.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-76"><span class="mw-cite-backlink"><b><a href="#cite_ref-76">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKimberly_J._LinenbergerRenee_S._ColeSomnath_Sarkar2011" class="citation journal cs1">Kimberly J. Linenberger; Renee S. Cole & Somnath Sarkar (2011). "Looking Beyond Lewis Structures: A General Chemistry Modeling Experiment Focusing on Physical Properties and Geometry". <i>The Journal of Chemical Education</i>. <b>88</b> (7). ACS Publications: 962–965. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2011JChEd..88..962L">2011JChEd..88..962L</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fed100727r">10.1021/ed100727r</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Education&rft.atitle=Looking+Beyond+Lewis+Structures%3A+A+General+Chemistry+Modeling+Experiment+Focusing+on+Physical+Properties+and+Geometry&rft.volume=88&rft.issue=7&rft.pages=962-965&rft.date=2011&rft_id=info%3Adoi%2F10.1021%2Fed100727r&rft_id=info%3Abibcode%2F2011JChEd..88..962L&rft.au=Kimberly+J.+Linenberger&rft.au=Renee+S.+Cole&rft.au=Somnath+Sarkar&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-77"><span class="mw-cite-backlink"><b><a href="#cite_ref-77">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHyosub_KimSegun_SulaimonSandra_MenezesAnne_Son2011" class="citation journal cs1">Hyosub Kim; Segun Sulaimon; Sandra Menezes; Anne Son & Warren J. C. Menezes (2011). "A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling". <i>The Journal of Chemical Education</i>. <b>88</b> (10). ACS Publications: 1389–1393. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2011JChEd..88.1389K">2011JChEd..88.1389K</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fed100824u">10.1021/ed100824u</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Education&rft.atitle=A+Comparative+Study+of+Successful+Central+Nervous+System+Drugs+Using+Molecular+Modeling&rft.volume=88&rft.issue=10&rft.pages=1389-1393&rft.date=2011&rft_id=info%3Adoi%2F10.1021%2Fed100824u&rft_id=info%3Abibcode%2F2011JChEd..88.1389K&rft.au=Hyosub+Kim&rft.au=Segun+Sulaimon&rft.au=Sandra+Menezes&rft.au=Anne+Son&rft.au=Warren+J.+C.+Menezes&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-78"><span class="mw-cite-backlink"><b><a href="#cite_ref-78">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAnthony_P._ScottLeo_Radom1996" class="citation journal cs1">Anthony P. Scott & Leo Radom (1996). "Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors". <i>The Journal of Physical Chemistry</i>. <b>100</b> (41). ACS Publications: 16502–16513. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fjp960976r">10.1021/jp960976r</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Physical+Chemistry&rft.atitle=Harmonic+Vibrational+Frequencies%3A+An+Evaluation+of+Hartree%E2%88%92Fock%2C+M%C3%B8ller%E2%88%92Plesset%2C+Quadratic+Configuration+Interaction%2C+Density+Functional+Theory%2C+and+Semiempirical+Scale+Factors&rft.volume=100&rft.issue=41&rft.pages=16502-16513&rft.date=1996&rft_id=info%3Adoi%2F10.1021%2Fjp960976r&rft.au=Anthony+P.+Scott&rft.au=Leo+Radom&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-79"><span class="mw-cite-backlink"><b><a href="#cite_ref-79">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFBenny_G._JohnsonJan_Florián1995" class="citation journal cs1">Benny G. Johnson & Jan Florián (1995). "The prediction of Raman spectra by density functional theory. Preliminary findings". <i>Chemical Physics Letters</i>. <b>47</b> (1–2). Elsevier: 120–125. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1995CPL...247..120J">1995CPL...247..120J</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2F0009-2614%2895%2901186-9">10.1016/0009-2614(95)01186-9</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Chemical+Physics+Letters&rft.atitle=The+prediction+of+Raman+spectra+by+density+functional+theory.+Preliminary+findings&rft.volume=47&rft.issue=1%E2%80%932&rft.pages=120-125&rft.date=1995&rft_id=info%3Adoi%2F10.1016%2F0009-2614%2895%2901186-9&rft_id=info%3Abibcode%2F1995CPL...247..120J&rft.au=Benny+G.+Johnson&rft.au=Jan+Flori%C3%A1n&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Kussmann_and_Ochsenfeld-80"><span class="mw-cite-backlink">^ <a href="#cite_ref-Kussmann_and_Ochsenfeld_80-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Kussmann_and_Ochsenfeld_80-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJorg_KussmanChristian_Ochsenfeld2007" class="citation journal cs1">Jorg Kussman & Christian Ochsenfeld (2007). "Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory". <i>The Journal of Chemical Physics</i>. <b>127</b> (5). American Institute of Physics: 054103. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2007JChPh.127e4103K">2007JChPh.127e4103K</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.2749509">10.1063/1.2749509</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/17688330">17688330</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Linear-scaling+method+for+calculating+nuclear+magnetic+resonance+chemical+shifts+using+gauge-including+atomic+orbitals+within+Hartree-Fock+and+density-functional+theory&rft.volume=127&rft.issue=5&rft.pages=054103&rft.date=2007&rft_id=info%3Apmid%2F17688330&rft_id=info%3Adoi%2F10.1063%2F1.2749509&rft_id=info%3Abibcode%2F2007JChPh.127e4103K&rft.au=Jorg+Kussman&rft.au=Christian+Ochsenfeld&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260-81"><span class="mw-cite-backlink">^ <a href="#cite_ref-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260_81-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-Krzysztof_Wolinski,_James_F._Hinton,_Peter_Pulay_1990_8251–8260_81-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKrzysztof_WolinskiJames_F._HintonPeter_Pulay1990" class="citation journal cs1">Krzysztof Wolinski; James F. Hinton; Peter Pulay (1990). "Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations". <i>Journal of the American Chemical Society</i>. <b>112</b> (23). ACS Publications: 8251–8260. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fja00179a005">10.1021/ja00179a005</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.atitle=Efficient+implementation+of+the+gauge-independent+atomic+orbital+method+for+NMR+chemical+shift+calculations&rft.volume=112&rft.issue=23&rft.pages=8251-8260&rft.date=1990&rft_id=info%3Adoi%2F10.1021%2Fja00179a005&rft.au=Krzysztof+Wolinski&rft.au=James+F.+Hinton&rft.au=Peter+Pulay&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-82"><span class="mw-cite-backlink"><b><a href="#cite_ref-82">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSilversteinFrancis_X._WebsterDavid_J._Kiemle2005" class="citation book cs1">Silverstein, Robert M.; Francis X. Webster; David J. Kiemle (2005). <i>Spectroscopy Identification of Organic Compounds</i>. John Wiley & Sons, Inc. pp. 250–254, 259, 267. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-0-471-39362-7" title="Special:BookSources/978-0-471-39362-7"><bdi>978-0-471-39362-7</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Spectroscopy+Identification+of+Organic+Compounds&rft.pages=250-254%2C+259%2C+267&rft.pub=John+Wiley+%26+Sons%2C+Inc.&rft.date=2005&rft.isbn=978-0-471-39362-7&rft.aulast=Silverstein&rft.aufirst=Robert+M.&rft.au=Francis+X.+Webster&rft.au=David+J.+Kiemle&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-83"><span class="mw-cite-backlink"><b><a href="#cite_ref-83">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFKeeler2010" class="citation book cs1">Keeler, James (2010). <i>Understanding NMR Spectroscopy</i>. John Wiley & Sons, Inc. pp. 209–215. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-0-470-74608-0" title="Special:BookSources/978-0-470-74608-0"><bdi>978-0-470-74608-0</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Understanding+NMR+Spectroscopy&rft.pages=209-215&rft.pub=John+Wiley+%26+Sons%2C+Inc.&rft.date=2010&rft.isbn=978-0-470-74608-0&rft.aulast=Keeler&rft.aufirst=James&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-84"><span class="mw-cite-backlink"><b><a href="#cite_ref-84">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSilversteinFrancis_X._WebsterDavid_J._Kiemle2005" class="citation book cs1">Silverstein, Robert M.; Francis X. Webster; David J. Kiemle (2005). <i>Spectroscopy Identification of Organic Compounds</i>. John Wiley & Sons, Inc. pp. 254–263. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/978-0-471-39362-7" title="Special:BookSources/978-0-471-39362-7"><bdi>978-0-471-39362-7</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Spectroscopy+Identification+of+Organic+Compounds&rft.pages=254-263&rft.pub=John+Wiley+%26+Sons%2C+Inc.&rft.date=2005&rft.isbn=978-0-471-39362-7&rft.aulast=Silverstein&rft.aufirst=Robert+M.&rft.au=Francis+X.+Webster&rft.au=David+J.+Kiemle&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-85"><span class="mw-cite-backlink"><b><a href="#cite_ref-85">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFJohn_A._PopleMartin_Head-GordonKrishnan_Raghavachari1987" class="citation journal cs1">John A. Pople; Martin Head-Gordon & Krishnan Raghavachari (1987). "Quadratic configuration interaction. A general technique for determining electron correlation energies". <i>The Journal of Chemical Physics</i>. <b>87</b> (10). American Institute of Physics: 5968–35975. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1987JChPh..87.5968P">1987JChPh..87.5968P</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.453520">10.1063/1.453520</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=The+Journal+of+Chemical+Physics&rft.atitle=Quadratic+configuration+interaction.+A+general+technique+for+determining+electron+correlation+energies&rft.volume=87&rft.issue=10&rft.pages=5968-35975&rft.date=1987&rft_id=info%3Adoi%2F10.1063%2F1.453520&rft_id=info%3Abibcode%2F1987JChPh..87.5968P&rft.au=John+A.+Pople&rft.au=Martin+Head-Gordon&rft.au=Krishnan+Raghavachari&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-86"><span class="mw-cite-backlink"><b><a href="#cite_ref-86">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMcDonaldPaul_A._Wilks1988" class="citation journal cs1">McDonald, R. S.; Paul A. Wilks (1988). "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form". <i>Applied Spectroscopy</i>. <b>42</b> (1). Society for Applied Spectroscopy: 151–162. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1988ApSpe..42..151M">1988ApSpe..42..151M</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1366%2F0003702884428734">10.1366/0003702884428734</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:97461751">97461751</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Applied+Spectroscopy&rft.atitle=JCAMP-DX%3A+A+Standard+Form+for+Exchange+of+Infrared+Spectra+in+Computer+Readable+Form&rft.volume=42&rft.issue=1&rft.pages=151-162&rft.date=1988&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A97461751%23id-name%3DS2CID&rft_id=info%3Adoi%2F10.1366%2F0003702884428734&rft_id=info%3Abibcode%2F1988ApSpe..42..151M&rft.aulast=McDonald&rft.aufirst=R.+S.&rft.au=Paul+A.+Wilks&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-basis_set-87"><span class="mw-cite-backlink">^ <a href="#cite_ref-basis_set_87-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-basis_set_87-1"><sup><i><b>b</b></i></sup></a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFDitchfieldHehre,_W.JPople,_J._A.1971" class="citation journal cs1">Ditchfield, R; Hehre, W.J; Pople, J. A. (1971). "Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules". <i>J. Chem. Phys</i>. <b>54</b> (2): 724–728. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/1971JChPh..54..724D">1971JChPh..54..724D</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.1674902">10.1063/1.1674902</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=J.+Chem.+Phys.&rft.atitle=Self-Consistent+Molecular-Orbital+Methods.+IX.+An+Extended+Gaussian-Type+Basis+for+Molecular-Orbital+Studies+of+Organic+Molecules&rft.volume=54&rft.issue=2&rft.pages=724-728&rft.date=1971&rft_id=info%3Adoi%2F10.1063%2F1.1674902&rft_id=info%3Abibcode%2F1971JChPh..54..724D&rft.aulast=Ditchfield&rft.aufirst=R&rft.au=Hehre%2C+W.J&rft.au=Pople%2C+J.+A.&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> <li id="cite_note-NMRShiftDB-88"><span class="mw-cite-backlink"><b><a href="#cite_ref-NMRShiftDB_88-0">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external autonumber" href="http://nmrshiftdb.nmr.uni-koeln.de">[2]</a> NMRShiftDB.</span> </li> <li id="cite_note-CSD-89"><span class="mw-cite-backlink"><b><a href="#cite_ref-CSD_89-0">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAllen2002" class="citation journal cs1">Allen, Frank (2002). <a rel="nofollow" class="external text" href="https://doi.org/10.1107%2FS0108768102003890">"The Cambridge Structural Database: a quarter of a million crystal structures and rising"</a>. <i>Acta Crystallogr. B</i>. <b>58</b> (3): 380–388. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.1107%2FS0108768102003890">10.1107/S0108768102003890</a></span>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/12037359">12037359</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Acta+Crystallogr.+B&rft.atitle=The+Cambridge+Structural+Database%3A+a+quarter+of+a+million+crystal+structures+and+rising&rft.volume=58&rft.issue=3&rft.pages=380-388&rft.date=2002&rft_id=info%3Adoi%2F10.1107%2FS0108768102003890&rft_id=info%3Apmid%2F12037359&rft.aulast=Allen&rft.aufirst=Frank&rft_id=https%3A%2F%2Fdoi.org%2F10.1107%252FS0108768102003890&rfr_id=info%3Asid%2Fen.wikipedia.org%3ASpartan+%28chemistry+software%29" class="Z3988"></span></span> </li> </ol></div> <div class="mw-heading mw-heading2"><h2 id="External_links">External links</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Spartan_(chemistry_software)&action=edit&section=11" title="Edit section: External links"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><span class="official-website"><span class="url"><a rel="nofollow" class="external text" href="http://www.wavefun.com">Official website</a></span></span>, Wavefunction, Inc.</li></ul> <div class="navbox-styles"><style data-mw-deduplicate="TemplateStyles:r1129693374">.mw-parser-output .hlist dl,.mw-parser-output .hlist ol,.mw-parser-output .hlist ul{margin:0;padding:0}.mw-parser-output .hlist dd,.mw-parser-output .hlist dt,.mw-parser-output .hlist li{margin:0;display:inline}.mw-parser-output .hlist.inline,.mw-parser-output .hlist.inline dl,.mw-parser-output .hlist.inline ol,.mw-parser-output .hlist.inline ul,.mw-parser-output .hlist dl dl,.mw-parser-output .hlist dl ol,.mw-parser-output .hlist dl ul,.mw-parser-output .hlist ol dl,.mw-parser-output .hlist ol ol,.mw-parser-output .hlist ol ul,.mw-parser-output .hlist ul dl,.mw-parser-output .hlist ul ol,.mw-parser-output .hlist ul ul{display:inline}.mw-parser-output .hlist .mw-empty-li{display:none}.mw-parser-output .hlist dt::after{content:": "}.mw-parser-output .hlist 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title="Computational chemistry">Computational chemistry</a> software</div></th></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Cheminformatics" title="Cheminformatics">Cheminformatics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li>Avalon Cheminformatics Toolkit</li> <li><a href="/wiki/Bioclipse" title="Bioclipse">Bioclipse</a></li> <li><a href="/wiki/Blue_Obelisk" title="Blue Obelisk">Blue Obelisk</a></li> <li><a href="/wiki/Chemistry_Development_Kit" title="Chemistry Development Kit">Chemistry Development Kit</a></li> <li><a href="/wiki/Extensible_Computational_Chemistry_Environment" title="Extensible Computational Chemistry Environment">ECCE</a></li> <li><a href="/wiki/JOELib" title="JOELib">JOELib</a></li> <li><a href="/wiki/OELib" title="OELib">OELib</a></li> <li><a href="/wiki/Open_Babel" title="Open Babel">Open Babel</a></li> <li><a href="/wiki/RDKit" title="RDKit">RDKit</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Canvas</a></li> <li><a href="/wiki/Chemicalize" title="Chemicalize">Chemicalize</a></li> <li><a href="/wiki/Discovery_Studio" title="Discovery Studio">Discovery Studio</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Chemical_kinetics" title="Chemical kinetics">Chemical kinetics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/APBS_(software)" title="APBS (software)">APBS</a></li> <li><a href="/wiki/Cantera_(software)" title="Cantera (software)">Cantera</a></li> <li><a href="/wiki/Kinetic_PreProcessor" title="Kinetic PreProcessor">KPP</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Autochem" title="Autochem">Autochem</a></li> <li><a href="/wiki/Chemical_WorkBench" title="Chemical WorkBench">Chemical WorkBench</a></li> <li><a href="/wiki/CHEMKIN" title="CHEMKIN">CHEMKIN</a></li> <li><a href="/wiki/COSILAB" title="COSILAB">COSILAB</a></li> <li><a href="/wiki/DelPhi_(software)" class="mw-redirect" title="DelPhi (software)">DelPhi</a></li> <li><a href="/wiki/Khimera" title="Khimera">Khimera</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_modelling" title="Molecular modelling">Molecular modelling</a> <br /> and <br /> <a href="/wiki/Visualization_(graphics)" title="Visualization (graphics)">visualization</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_molecular_graphics_systems" title="List of molecular graphics systems">List of molecular graphics systems</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Ascalaph_Designer" title="Ascalaph Designer">Ascalaph Designer</a></li> <li><a href="/wiki/Avogadro_(software)" title="Avogadro (software)">Avogadro</a></li> <li><a href="/wiki/BALL" title="BALL">BALL</a></li> <li><a href="/wiki/Biskit" title="Biskit">Biskit</a></li> <li><a href="/wiki/Gabedit" title="Gabedit">Gabedit</a></li> <li><a href="/wiki/Ghemical" title="Ghemical">Ghemical</a></li> <li><a href="/wiki/Jmol" title="Jmol">Jmol</a></li> <li><a href="/wiki/Molekel" title="Molekel">Molekel</a></li> <li><a href="/wiki/PyMOL" title="PyMOL">PyMOL</a></li> <li><a href="/wiki/QuteMol" title="QuteMol">QuteMol</a></li> <li><a href="/wiki/RasMol" title="RasMol">RasMol</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/Atomistix_ToolKit" title="Atomistix ToolKit">Atomistix ToolKit</a></li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/EzMol" title="EzMol">EzMol</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Maestro</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li> <li><a href="/wiki/MarvinView" class="mw-redirect" title="MarvinView">MarvinView</a></li> <li><a href="/wiki/MODELLER" title="MODELLER">MODELLER</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li> <li><a href="/wiki/SAMSON" title="SAMSON">SAMSON</a></li> <li><a class="mw-selflink selflink">Spartan</a></li> <li><a href="/wiki/UCSF_Chimera" title="UCSF Chimera">UCSF Chimera</a></li> <li><a href="/wiki/Visual_Molecular_Dynamics" title="Visual Molecular Dynamics">VMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Docking_(molecular)" title="Docking (molecular)">Molecular docking</a></th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_protein-ligand_docking_software" title="List of protein-ligand docking software">List of protein-ligand docking software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/AutoDock" title="AutoDock">AutoDock</a></li> <li><a href="/wiki/AutoDock_Vina" class="mw-redirect" title="AutoDock Vina">AutoDock Vina</a></li> <li><a href="/wiki/FlexAID" title="FlexAID">FlexAID</a></li> <li><a href="/wiki/RDock" title="RDock">rDock</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Glide_(docking)" title="Glide (docking)">Glide</a></li> <li><a href="/wiki/LeDock" title="LeDock">LeDock</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_dynamics" title="Molecular dynamics">Molecular dynamics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/GROMACS" title="GROMACS">GROMACS</a></li> <li><a href="/wiki/LAMMPS" title="LAMMPS">LAMMPS</a></li> <li><a href="/wiki/OpenMM" title="OpenMM">OpenMM</a></li> <li><a href="/wiki/PLUMED" title="PLUMED">PLUMED</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/AMBER" title="AMBER">AMBER</a></li> <li><a href="/wiki/CHARMM" title="CHARMM">CHARMM</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Desmond_(software)" title="Desmond (software)">Desmond</a></li> <li><a href="/wiki/GROMOS" title="GROMOS">GROMOS</a></li> <li><a href="/wiki/NAMD" title="NAMD">NAMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Quantum_chemistry" title="Quantum chemistry">Quantum chemistry</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_quantum_chemistry_and_solid-state_physics_software" title="List of quantum chemistry and solid-state physics software">List of quantum chemistry and solid-state physics software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ABINIT" title="ABINIT">ABINIT</a></li> <li><a href="/wiki/ACES_(computational_chemistry)" title="ACES (computational chemistry)">ACES</a> (CFOUR)</li> <li><a href="/wiki/AIMAll" title="AIMAll">AIMAll</a></li> <li><a href="/wiki/BigDFT" title="BigDFT">BigDFT</a></li> <li><a href="/wiki/COLUMBUS" title="COLUMBUS">COLUMBUS</a></li> <li><a href="/wiki/CONQUEST" title="CONQUEST">CONQUEST</a></li> <li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/Dalton_(program)" title="Dalton (program)">Dalton</a></li> <li><a href="/wiki/Dirac_(software)" title="Dirac (software)">DIRAC</a></li> <li><a href="/wiki/DP_code" title="DP code">DP code</a></li> <li><a href="/wiki/FLEUR" title="FLEUR">FLEUR</a></li> <li><a href="/wiki/FreeON" title="FreeON">FreeON</a></li> <li><a href="/wiki/MADNESS" title="MADNESS">MADNESS</a></li> <li><a href="/wiki/MOPAC" title="MOPAC">MOPAC</a></li> <li><a href="/wiki/MPQC" class="mw-redirect" title="MPQC">MPQC</a></li> <li><a href="/wiki/NWChem" title="NWChem">NWChem</a></li> <li><a href="/wiki/Octopus_(software)" title="Octopus (software)">Octopus</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">OpenMolcas</a></li> <li><a href="/wiki/PARSEC" title="PARSEC">PARSEC</a></li> <li><a href="/wiki/PSI_(computational_chemistry)" title="PSI (computational chemistry)">PSI</a></li> <li><a href="/wiki/PyQuante" title="PyQuante">PyQuante</a></li> <li><a href="/wiki/PySCF" title="PySCF">PySCF</a></li> <li><a href="/wiki/Quantum_ESPRESSO" title="Quantum ESPRESSO">Quantum ESPRESSO</a> (PWscf)</li> <li><a href="/wiki/RMG_(program)" title="RMG (program)">RMG</a></li> <li><a href="/wiki/SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">VB2000</a></li> <li><a href="/wiki/YAMBO_code" title="YAMBO code">YAMBO code</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Amsterdam_Density_Functional" title="Amsterdam Density Functional">ADF</a></li> <li><a href="/wiki/AMPAC" title="AMPAC">AMPAC</a></li> <li><a href="/wiki/DMol3" title="DMol3">DMol3</a></li> <li><a href="/wiki/CADPAC" title="CADPAC">CADPAC</a></li> <li><a href="/wiki/CASINO" title="CASINO">CASINO</a></li> <li><a href="/wiki/CASTEP" title="CASTEP">CASTEP</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">CRUNCH</a></li> <li><a href="/wiki/CRYSTAL_(software)" title="CRYSTAL (software)">CRYSTAL</a></li> <li><a href="/wiki/Firefly_(computer_program)" title="Firefly (computer program)">Firefly</a></li> <li><a href="/wiki/GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li> <li><a href="/wiki/GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Jaguar_(software)" title="Jaguar (software)">Jaguar</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">MOLCAS</a></li> <li><a href="/wiki/MOLPRO" title="MOLPRO">MOLPRO</a></li> <li><a href="/wiki/ONETEP" title="ONETEP">ONETEP</a></li> <li><a href="/wiki/OpenAtom" title="OpenAtom">OpenAtom</a></li> <li><a href="/wiki/ORCA_(quantum_chemistry_program)" title="ORCA (quantum chemistry program)">ORCA</a></li> <li><a href="/wiki/PLATO_(computational_chemistry)" title="PLATO (computational chemistry)">PLATO</a></li> <li><a href="/wiki/PQS_(software)" title="PQS (software)">PQS</a></li> <li><a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a></li> <li><a href="/wiki/Quantemol" title="Quantemol">Quantemol</a></li> <li><a href="/wiki/Scigress" title="Scigress">Scigress</a></li> <li><a class="mw-selflink selflink">Spartan</a></li> <li><a href="/wiki/TeraChem" title="TeraChem">TeraChem</a></li> <li><a href="/wiki/TURBOMOLE" title="TURBOMOLE">TURBOMOLE</a></li> <li><a href="/wiki/Vienna_Ab_initio_Simulation_Package" title="Vienna Ab initio Simulation Package">VASP</a></li> <li><a href="/wiki/WIEN2k" title="WIEN2k">WIEN2k</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">XMVB</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Skeletal_structure" class="mw-redirect" title="Skeletal structure">Skeletal structure</a> drawing</th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/JChemPaint" title="JChemPaint">JChemPaint</a></li> <li><a href="/wiki/Molsketch" title="Molsketch">Molsketch</a></li> <li><a href="/wiki/XDrawChem" title="XDrawChem">XDrawChem</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/ISIS/Draw" title="ISIS/Draw">BIOVIA Draw</a></li> <li>ChemDoodle</li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/JME_Molecule_Editor" title="JME Molecule Editor">JME Molecule Editor</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Others</th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Aqion" title="Aqion">Aqion</a></li> <li><a href="/wiki/Eulim" title="Eulim">Eulim</a></li> <li><a href="/wiki/EXC_code" title="EXC code">EXC code</a></li> <li>GenX</li> <li>GSim</li> <li><a href="/wiki/Mercury_(crystallography)" title="Mercury (crystallography)">Mercury</a></li> <li><a href="/wiki/CrystalExplorer" title="CrystalExplorer">CrystalExplorer</a></li> <li><a href="/wiki/Internal_Coordinate_Mechanics" title="Internal Coordinate Mechanics">ICM</a> (ICM-Browser)</li> <li><a href="/wiki/Materials_Studio" title="Materials Studio">Materials Studio</a></li> <li><a href="/wiki/Molden" title="Molden">Molden</a></li> <li><a href="/wiki/OpenChrom" title="OpenChrom">OpenChrom</a></li> <li>SASHIMI</li></ul> </div></td></tr></tbody></table></div>    </div><noscript><img src="https://login.wikimedia.org/wiki/Special:CentralAutoLogin/start?type=1x1" alt="" width="1" height="1" 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