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dir="ltr"><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">Quantum ESPRESSO</caption><tbody><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File/Frameless"><a href="/wiki/File:Quantum_ESPRESSO_logo.jpg" class="mw-file-description"><img alt="Logo of Quantum ESPRESSO software" src="//upload.wikimedia.org/wikipedia/commons/thumb/5/5b/Quantum_ESPRESSO_logo.jpg/220px-Quantum_ESPRESSO_logo.jpg" decoding="async" width="220" height="106" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/5/5b/Quantum_ESPRESSO_logo.jpg/330px-Quantum_ESPRESSO_logo.jpg 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/5/5b/Quantum_ESPRESSO_logo.jpg/440px-Quantum_ESPRESSO_logo.jpg 2x" data-file-width="2122" data-file-height="1018" /></a></span></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">Quantum ESPRESSO Foundation (QEF)<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></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;">7.3 / December 15, 2023<span class="noprint">; 11 months ago</span><span style="display:none"> (<span class="bday dtstart published updated">2023-12-15</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;"><a href="/wiki/Repository_(version_control)" title="Repository (version control)">Repository</a></th><td class="infobox-data"><span class="url"><a rel="nofollow" class="external text" href="https://gitlab.com/QEF/q-e">gitlab.com/QEF/q-e</a></span></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Written in</th><td class="infobox-data"><a href="/wiki/Fortran" title="Fortran">Fortran</a>, <a href="/wiki/C_programming_language" class="mw-redirect" title="C programming language">C</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/Linux" title="Linux">Linux</a>, <a href="/wiki/MacOS" title="MacOS">macOS</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/GNU_General_Public_License" title="GNU General Public License">GNU General Public License</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="https://www.quantum-espresso.org/">quantum-espresso.org</a></span></td></tr></tbody></table> <p><b>Quantum ESPRESSO</b> is a suite for <a href="/wiki/Ab_initio_quantum_chemistry_methods" title="Ab initio quantum chemistry methods">first-principles</a> electronic-structure calculations and materials modeling, distributed for free and as <a href="/wiki/Free_software" title="Free software">free software</a> under the <a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GNU General Public License</a>. It is based on <a href="/wiki/Density-functional_theory" class="mw-redirect" title="Density-functional theory">density-functional theory</a>, <a href="/wiki/Plane_wave" title="Plane wave">plane wave</a> <a href="/wiki/Basis_set_(chemistry)" title="Basis set (chemistry)">basis sets</a>, and <a href="/wiki/Pseudopotential" title="Pseudopotential">pseudopotentials</a> (both norm-conserving and ultrasoft). ESPRESSO is an acronym for <b>opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization</b>.<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><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> </p><p>The core <a href="/wiki/Plane_wave" title="Plane wave">plane wave</a> DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). <b>PWscf</b> (<b>Plane-Wave Self-Consistent Field</b>) is a set of programs for <a href="/wiki/Electronic_structure" class="mw-redirect" title="Electronic structure">electronic structure</a> calculations within <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a> and density functional perturbation theory, using <a href="/wiki/Plane_wave" title="Plane wave">plane wave</a> <a href="/wiki/Basis_set_(chemistry)" title="Basis set (chemistry)">basis sets</a> and <a href="/wiki/Pseudopotential" title="Pseudopotential">pseudopotentials</a>. The software is released under the <a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GNU General Public License</a>. </p><p>The latest version QE-7.3 was released on 15 December 2023. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Quantum_ESPRESSO_Project">Quantum ESPRESSO Project</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Quantum_ESPRESSO&action=edit&section=1" title="Edit section: Quantum ESPRESSO Project"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRITOS National Simulation Center in <a href="/wiki/Trieste" title="Trieste">Trieste</a> (<a href="/wiki/Italy" title="Italy">Italy</a>) and its partners, in collaboration with different centers worldwide such as <a href="/wiki/Massachusetts_Institute_of_Technology" title="Massachusetts Institute of Technology">MIT</a>, <a href="/wiki/Princeton_University" title="Princeton University">Princeton University</a>, the <a href="/wiki/University_of_Minnesota" title="University of Minnesota">University of Minnesota</a> and the <a href="/wiki/%C3%89cole_Polytechnique_F%C3%A9d%C3%A9rale_de_Lausanne" title="École Polytechnique Fédérale de Lausanne">École Polytechnique Fédérale de Lausanne</a>. The project is coordinated by the QUANTUM ESPRESSO foundation, which was formed by many research centers and groups all over the world. The first version, called <i>pw.1.0.0</i><b>,</b> was released on 15-06-2001. </p><p>The program is written mainly in <a href="/wiki/Fortran_90" class="mw-redirect" title="Fortran 90">Fortran-90</a> with some parts in <a href="/wiki/C_(programming_language)" title="C (programming language)">C</a> or in Fortran-77. It is composed of a set of core components, a set of plug-ins for advanced tasks, and a set of third-party packages. </p><p>The basic packages include <i>Pwscf</i>,<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> which solves the self-consistent <a href="/wiki/Kohn-Sham_equations" class="mw-redirect" title="Kohn-Sham equations">Kohn-Sham equations</a>, obtained for a periodic solid, <i>CP</i> to carry out <a href="/wiki/Car-Parrinello_molecular_dynamics" class="mw-redirect" title="Car-Parrinello molecular dynamics">Car-Parrinello molecular dynamics</a>, and <i>PostProc</i>, which allows data analysis and plotting. Noteworthy additional packages include <i>atomic</i> for pseudopotential generation, <i>PHonon</i> for density-functional perturbation theory (DFPT) and the calculation of second- and third-order derivatives of the energy with respect to atomic displacements, and <i>NEB</i> (nudged elastic band) for the calculation of reaction pathways and energy barriers. </p> <div class="mw-heading mw-heading2"><h2 id="Target_problems">Target problems</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Quantum_ESPRESSO&action=edit&section=2" title="Edit section: Target problems"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The different tasks that can be performed include </p> <ul><li>Ground state calculations</li> <li>Structural optimization</li> <li><a href="/wiki/Transition_state" title="Transition state">Transition states</a> and minimum energy paths</li> <li>Response properties (DFPT), such as phonon frequencies, electron-phonon interactions and <a href="/wiki/Electron_paramagnetic_resonance" title="Electron paramagnetic resonance">EPR</a> and <a href="/wiki/Nuclear_magnetic_resonance" title="Nuclear magnetic resonance">NMR</a> chemical shifts</li> <li><i>Ab initio</i> molecular dynamics: <a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">Car-Parrinello</a> and Born-Oppenheimer MD</li> <li>Spectroscopic properties<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><sup id="cite_ref-6" class="reference"><a href="#cite_note-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup></li> <li>Quantum import</li> <li>Generation of pseudopotentials</li></ul> <div class="mw-heading mw-heading2"><h2 id="Parallelization">Parallelization</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Quantum_ESPRESSO&action=edit&section=3" title="Edit section: Parallelization"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The main components of the Quantum ESPRESSO distribution are designed to exploit the architecture of today's supercomputers, which are characterized by multiple levels and layers of inter-processor communication. Parallelization is achieved using both <a href="/wiki/Message_Passing_Interface" title="Message Passing Interface">MPI</a> and <a href="/wiki/OpenMP" title="OpenMP">OpenMP</a>, allowing the main codes of the distribution to run in parallel on most or all parallel machines with very good performance. </p> <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=Quantum_ESPRESSO&action=edit&section=4" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r1239009302">.mw-parser-output .portalbox{padding:0;margin:0.5em 0;display:table;box-sizing:border-box;max-width:175px;list-style:none}.mw-parser-output .portalborder{border:1px solid var(--border-color-base,#a2a9b1);padding:0.1em;background:var(--background-color-neutral-subtle,#f8f9fa)}.mw-parser-output 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chemistry computer programs</a></li> <li><a href="/wiki/Density_Functional_Theory" class="mw-redirect" title="Density Functional Theory">Density Functional Theory</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=Quantum_ESPRESSO&action=edit&section=5" 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 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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 class="citation web cs1"><a rel="nofollow" class="external text" href="https://foundation.quantum-espresso.org/">"Quantum ESPRESSO Foundation - Home of the Quantum ESPRESSO Foundation"</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=unknown&rft.btitle=Quantum+ESPRESSO+Foundation+-+Home+of+the+Quantum+ESPRESSO+Foundation&rft_id=https%3A%2F%2Ffoundation.quantum-espresso.org%2F&rfr_id=info%3Asid%2Fen.wikipedia.org%3AQuantum+ESPRESSO" class="Z3988"></span></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"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFPaolo_GiannozziStefano_BaroniNicola_BoniniMatteo_Calandra2009" class="citation journal cs1">Paolo Giannozzi; Stefano Baroni; Nicola Bonini; Matteo Calandra; Roberto Car; Carlo Cavazzoni; Davide Ceresoli; Guido L Chiarotti; Matteo Cococcioni; Ismaila Dabo; Andrea Dal Corso; Stefano de Gironcoli; Stefano Fabris; Guido 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Giannozzi; O. Andreussi; T. Brumme; O. Bunau; M. Buongiorno Nardelli; M. Calandra; R. Car; C. Cavazzoni; D. Ceresoli; M. Cococcioni; N. Colonna; I. Carnimeo; A. Dal Corso; S. de Gironcoli; P. Delugas; R. A. DiStasio Jr.; A. Ferretti; A. Floris; G. Fratesi; G. Fugallo; R. Gebauer; U. Gerstmann; F. Giustino; T. Gorni; J. Jia; M. Kawamura; H.-Y. Ko; A. Kokalj; E. Küçükbenli; M. Lazzeri; M. Marsili; N. Marzari; F. Mauri; N. L. Nguyen; H.-V. Nguyen; A. Otero-de-la-Roza; L. Paulatto; S. Poncé; D. Rocca; R. Sabatini; B. Santra; M. Schlipf; A. P. Seitsonen; A. Smogunov; I. Timrov; T. Thonhauser; P. Umari; N. Vast; X. Wu & S. Baroni (2017). 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"A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies". <i>Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials</i>. Lecture Notes in Chemistry. Vol. 67. Springer, Berlin, Heidelberg. pp. 155–178. <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%2F978-3-642-61478-1_10">10.1007/978-3-642-61478-1_10</a>. <a href="/wiki/ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <a href="/wiki/Special:BookSources/9783540616450" title="Special:BookSources/9783540616450"><bdi>9783540616450</bdi></a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=bookitem&rft.atitle=A+Pseudopotential+Plane+Waves+Program+%28PWSCF%29+and+some+Case+Studies&rft.btitle=Quantum-Mechanical+Ab-initio+Calculation+of+the+Properties+of+Crystalline+Materials&rft.series=Lecture+Notes+in+Chemistry&rft.pages=155-178&rft.pub=Springer%2C+Berlin%2C+Heidelberg&rft.date=1996&rft_id=info%3Adoi%2F10.1007%2F978-3-642-61478-1_10&rft.isbn=9783540616450&rft.aulast=Corso&rft.aufirst=Andrea+Dal&rfr_id=info%3Asid%2Fen.wikipedia.org%3AQuantum+ESPRESSO" 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="CITEREFBunăuMatteo2013" class="citation journal cs1">Bunău, Oana; Matteo, Calandra (2013). "Projector augmented wave calculation of x-ray absorption spectra at the L 2, 3 edges". <i>Physical Review B</i>. <b>87</b> (20): 205105. <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/1304.6251">1304.6251</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/2013PhRvB..87t5105B">2013PhRvB..87t5105B</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.87.205105">10.1103/PhysRevB.87.205105</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:52199435">52199435</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=Projector+augmented+wave+calculation+of+x-ray+absorption+spectra+at+the+L+2%2C+3+edges.&rft.volume=87&rft.issue=20&rft.pages=205105&rft.date=2013&rft_id=info%3Aarxiv%2F1304.6251&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A52199435%23id-name%3DS2CID&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.87.205105&rft_id=info%3Abibcode%2F2013PhRvB..87t5105B&rft.aulast=Bun%C4%83u&rft.aufirst=Oana&rft.au=Matteo%2C+Calandra&rfr_id=info%3Asid%2Fen.wikipedia.org%3AQuantum+ESPRESSO" class="Z3988"></span></span> </li> <li id="cite_note-6"><span class="mw-cite-backlink"><b><a href="#cite_ref-6">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFGougoussisCalandraSeitsonenMauri2009" class="citation journal cs1">Gougoussis, Christos; Calandra, Matteo; Seitsonen, Ari P.; Mauri, Francesco (2009). "First-principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds". <i>Phys. Rev. B</i>. <b>80</b> (7): 075102. <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.80.075102">10.1103/PhysRevB.80.075102</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Phys.+Rev.+B&rft.atitle=First-principles+calculations+of+X-ray+absorption+in+an+ultrasoft+pseudopotentials+scheme%3A+from+%24%5Calpha%24-quartz+to+high-T%24_c%24+compounds&rft.volume=80&rft.issue=7&rft.pages=075102&rft.date=2009&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.80.075102&rft.aulast=Gougoussis&rft.aufirst=Christos&rft.au=Calandra%2C+Matteo&rft.au=Seitsonen%2C+Ari+P.&rft.au=Mauri%2C+Francesco&rfr_id=info%3Asid%2Fen.wikipedia.org%3AQuantum+ESPRESSO" class="Z3988"></span></span> </li> </ol></div></div> <div class="mw-heading mw-heading2"><h2 id="External_links">External links</h2><span class="mw-editsection"><span 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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 href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">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> 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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 class="mw-selflink selflink">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 href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">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> 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