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.ambox+link+style+.ambox,.mw-parser-output .ambox+link+link+.ambox,.mw-parser-output .ambox+.mw-empty-elt+link+.ambox,.mw-parser-output .ambox+.mw-empty-elt+link+style+.ambox,.mw-parser-output .ambox+.mw-empty-elt+link+link+.ambox{margin-top:-1px}html body.mediawiki .mw-parser-output .ambox.mbox-small-left{margin:4px 1em 4px 0;overflow:hidden;width:238px;border-collapse:collapse;font-size:88%;line-height:1.25em}.mw-parser-output .ambox-speedy{border-left:10px solid #b32424;background-color:#fee7e6}.mw-parser-output .ambox-delete{border-left:10px solid #b32424}.mw-parser-output .ambox-content{border-left:10px solid #f28500}.mw-parser-output .ambox-style{border-left:10px solid #fc3}.mw-parser-output .ambox-move{border-left:10px solid #9932cc}.mw-parser-output .ambox-protection{border-left:10px solid #a2a9b1}.mw-parser-output .ambox .mbox-text{border:none;padding:0.25em 0.5em;width:100%}.mw-parser-output .ambox .mbox-image{border:none;padding:2px 0 2px 0.5em;text-align:center}.mw-parser-output .ambox .mbox-imageright{border:none;padding:2px 0.5em 2px 0;text-align:center}.mw-parser-output .ambox .mbox-empty-cell{border:none;padding:0;width:1px}.mw-parser-output .ambox .mbox-image-div{width:52px}@media(min-width:720px){.mw-parser-output .ambox{margin:0 10%}}@media print{body.ns-0 .mw-parser-output .ambox{display:none!important}}</style><table class="box-Update plainlinks metadata ambox ambox-content ambox-Update" role="presentation"><tbody><tr><td class="mbox-image"><div class="mbox-image-div"><span typeof="mw:File"><span><img alt="" src="//upload.wikimedia.org/wikipedia/commons/thumb/5/53/Ambox_current_red_Americas.svg/42px-Ambox_current_red_Americas.svg.png" decoding="async" width="42" height="34" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/5/53/Ambox_current_red_Americas.svg/63px-Ambox_current_red_Americas.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/5/53/Ambox_current_red_Americas.svg/84px-Ambox_current_red_Americas.svg.png 2x" data-file-width="360" data-file-height="290" /></span></span></div></td><td class="mbox-text"><div class="mbox-text-span">This article's <b><a href="/wiki/Wikipedia:Accuracy_dispute" title="Wikipedia:Accuracy dispute">factual accuracy</a> may be compromised due to out-of-date information</b>.<span class="hide-when-compact"> Please help update this article to reflect recent events or newly available information.</span> <span class="date-container"><i>(<span class="date">January 2017</span>)</i></span></div></td></tr></tbody></table> <p><b>Octopus</b> is a software package for performing <a href="/wiki/Kohn%E2%80%93Sham_equations" title="Kohn–Sham equations">Kohn‍–‍Sham</a> <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a> (DFT) and <a href="/wiki/Time-dependent_density_functional_theory" title="Time-dependent density functional theory">time-dependent density functional theory</a> (TDDFT) calculations.<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> </p><p>Octopus employs <a href="/wiki/Pseudopotential" title="Pseudopotential">pseudopotentials</a> and real-space numerical grids to propagate the Kohn‍–‍Sham orbitals in real time under the influence of time-varying electromagnetic fields. Specific functionality is provided for simulating one-, two-, and three-dimensional systems. Octopus can calculate static and dynamic <a href="/wiki/Polarizability" title="Polarizability">polarizabilities</a> and first <a href="/wiki/Hyperpolarizability" title="Hyperpolarizability">hyperpolarizabilities</a>, static <a href="/wiki/Magnetic_susceptibility" title="Magnetic susceptibility">magnetic susceptibilities</a>, <a href="/wiki/Absorption_spectra" class="mw-redirect" title="Absorption spectra">absorption spectra</a>, and perform <a href="/wiki/Molecular_dynamics" title="Molecular dynamics">molecular dynamics</a> simulations with Ehrenfest and <a href="/wiki/Car%E2%80%93Parrinello_method" class="mw-redirect" title="Car–Parrinello method">Car–Parrinello methods</a>. </p><p>The code is written predominantly in <a href="/wiki/Fortran" title="Fortran">Fortran</a> and is released under the <a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GPL</a>. </p><p>The latest version 14.1 was released on May 3rd, 2024. </p> <meta property="mw:PageProp/toc" /> <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=Octopus_(software)&action=edit&section=1" title="Edit section: Target problems"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Linear optical (i.e. electronic) response of molecules or clusters, also second-order nonlinear response.</li> <li>Non-linear response to classical high-intensity electromagnetic fields, taking into account both the ionic and electronic degrees of freedom.</li> <li>Ground-state and excited state electronic properties of systems with lower dimensionality, such as quantum dots.</li> <li>Photo-induced reactions of molecules (e.g., photo-dissociation, photo-isomerization, etc.).</li> <li>In the immediate future, extension of these procedures to systems that are infinite and periodic in one or more dimensions (<a href="/wiki/Polymer" title="Polymer">polymers</a>, slabs, <a href="/wiki/Carbon_nanotube" title="Carbon nanotube">nanotubes</a>, solids), and to electronic transport.</li></ul> <div class="mw-heading mw-heading2"><h2 id="Theoretical_basis">Theoretical basis</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Octopus_(software)&action=edit&section=2" title="Edit section: Theoretical basis"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>The underlying theories are DFT and TDDFT. Also, the code may perform dynamics by considering the classical (i.e. point-particle) approximation for the nuclei. These dynamics may be non-adiabatic, since the system evolves following the Ehrenfest path. It is, however, a mean-field approach.</li> <li>Regarding TDDFT, one can use three different approaches: <ul><li>the standard TDDFT-based linear-response theory of Casida, which provides the excitation energies and oscillator strengths for ground-state to excited-state transitions.</li> <li>the explicit time-propagation of the TDDFT equations, which allows for the use of large external potentials, well beyond the range of validity of <a href="/wiki/Perturbation_theory" title="Perturbation theory">perturbation theory</a>.</li> <li>the Sternheimer equation (density-functional perturbation theory) in the frequency domain, using only occupied states.</li></ul></li></ul> <div class="mw-heading mw-heading2"><h2 id="Methodology">Methodology</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Octopus_(software)&action=edit&section=3" title="Edit section: Methodology"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>As numerical representation, the code works without a <a href="/wiki/Basis_set_(chemistry)" title="Basis set (chemistry)">basis set</a>, relying on numerical meshes. Nevertheless, auxiliary basis sets (<a href="/wiki/Plane_wave" title="Plane wave">plane waves</a>, <a href="/wiki/Atomic_orbital" title="Atomic orbital">atomic orbitals</a>) are used when necessary. Recently, the code offers the possibility of working with non-uniform grids, which adapt to the inhomogeneity of the problem, and of making use of multigrid techniques to accelerate the calculations.</li> <li>For most calculations, the code relies on the use of <a href="/wiki/Pseudopotential" title="Pseudopotential">pseudopotentials</a><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> of two types: Troullier-Martins,<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> and Hartwigsen-Goedecker-Hutter.<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></li> <li>In addition to being able to treat systems in the standard 3 dimensions, 2D and 1D modes are also available. These are useful for studying, e.g., the two-dimensional electron gas that characterizes a wide class of quantum dots.</li></ul> <div class="mw-heading mw-heading2"><h2 id="Technical_aspects">Technical aspects</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Octopus_(software)&action=edit&section=4" title="Edit section: Technical aspects"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>The code has been designed with emphasis on parallel scalability. In consequence, it allows for multiple task divisions, this utilises mesh division software, <a href="/wiki/Message_Passing_Interface" title="Message Passing Interface">MPI</a> and <a href="/wiki/OpenMP" title="OpenMP">OpenMP</a>.</li> <li>The language of most of the code is <a href="/wiki/Fortran" title="Fortran">Fortran</a> 90. Other languages, such as <a href="/wiki/C_(programming_language)" title="C (programming language)">C</a>, are also used.</li> <li>The package is licensed under the <a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GNU General Public License</a> (GPL). In consequence, it is available for use, inspection, and modification for anyone, at the <a rel="nofollow" class="external text" href="https://gitlab.com/octopus-code/octopus">Octopus git repository</a>.</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=Octopus_(software)&action=edit&section=5" 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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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"> <div class="mw-references-wrap"><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"><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="CITEREFCastroHeiko_AppelMicael_OliveiraCarlo_A._Rozzi2006" class="citation journal cs1">Castro, Alberto; Heiko Appel; Micael Oliveira; Carlo A. Rozzi; Xavier Andrade; Florian Lorenzen; M. A. L. Marques; E. K. U. Gross; Angel Rubio (2006). "octopus: a tool for the application of time-dependent density functional theory". <i>Physica Status Solidi B</i>. <b>243</b> (11): 2465–2488. <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/2006PSSBR.243.2465C">2006PSSBR.243.2465C</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fpssb.200642067">10.1002/pssb.200642067</a>. <a href="/wiki/Hdl_(identifier)" class="mw-redirect" title="Hdl (identifier)">hdl</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://hdl.handle.net/10316%2F8208">10316/8208</a></span>. <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:55356805">55356805</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physica+Status+Solidi+B&rft.atitle=octopus%3A+a+tool+for+the+application+of+time-dependent+density+functional+theory&rft.volume=243&rft.issue=11&rft.pages=2465-2488&rft.date=2006&rft_id=info%3Ahdl%2F10316%2F8208&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A55356805%23id-name%3DS2CID&rft_id=info%3Adoi%2F10.1002%2Fpssb.200642067&rft_id=info%3Abibcode%2F2006PSSBR.243.2465C&rft.aulast=Castro&rft.aufirst=Alberto&rft.au=Heiko+Appel&rft.au=Micael+Oliveira&rft.au=Carlo+A.+Rozzi&rft.au=Xavier+Andrade&rft.au=Florian+Lorenzen&rft.au=M.+A.+L.+Marques&rft.au=E.+K.+U.+Gross&rft.au=Angel+Rubio&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctopus+%28software%29" 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="CITEREFPickett1989" class="citation journal cs1">Pickett, Warren E. (1989). "Pseudopotential methods in condensed matter applications". <i>Computer Physics Reports</i>. <b>9</b> (3). Elsevier BV: 115–197. <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/1989CoPhR...9..115P">1989CoPhR...9..115P</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%2F0167-7977%2889%2990002-6">10.1016/0167-7977(89)90002-6</a>. <a href="/wiki/ISSN_(identifier)" class="mw-redirect" title="ISSN (identifier)">ISSN</a> <a rel="nofollow" class="external text" href="https://search.worldcat.org/issn/0167-7977">0167-7977</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Computer+Physics+Reports&rft.atitle=Pseudopotential+methods+in+condensed+matter+applications&rft.volume=9&rft.issue=3&rft.pages=115-197&rft.date=1989&rft.issn=0167-7977&rft_id=info%3Adoi%2F10.1016%2F0167-7977%2889%2990002-6&rft_id=info%3Abibcode%2F1989CoPhR...9..115P&rft.aulast=Pickett&rft.aufirst=Warren+E.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctopus+%28software%29" class="Z3988"></span></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"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFTroullierMartins1991" class="citation journal cs1">Troullier, N.; Martins, José Luriaas (1991-01-15). "Efficient pseudopotentials for plane-wave calculations". <i>Physical Review B</i>. <b>43</b> (3). American Physical Society (APS): 1993–2006. <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/1991PhRvB..43.1993T">1991PhRvB..43.1993T</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.43.1993">10.1103/physrevb.43.1993</a>. <a href="/wiki/ISSN_(identifier)" class="mw-redirect" title="ISSN (identifier)">ISSN</a> <a rel="nofollow" class="external text" href="https://search.worldcat.org/issn/0163-1829">0163-1829</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/9997467">9997467</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=Efficient+pseudopotentials+for+plane-wave+calculations&rft.volume=43&rft.issue=3&rft.pages=1993-2006&rft.date=1991-01-15&rft_id=info%3Adoi%2F10.1103%2Fphysrevb.43.1993&rft.issn=0163-1829&rft_id=info%3Apmid%2F9997467&rft_id=info%3Abibcode%2F1991PhRvB..43.1993T&rft.aulast=Troullier&rft.aufirst=N.&rft.au=Martins%2C+Jos%C3%A9+Luriaas&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctopus+%28software%29" class="Z3988"></span></span> </li> <li id="cite_note-4"><span class="mw-cite-backlink"><b><a href="#cite_ref-4">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHartwigsenGoedeckerHutter1998" class="citation journal cs1">Hartwigsen, C.; Goedecker, S.; Hutter, J. (1998-08-15). "Relativistic separable dual-space Gaussian pseudopotentials from H to Rn". <i>Physical Review B</i>. <b>58</b> (7). American Physical Society (APS): 3641–3662. <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/cond-mat/9803286">cond-mat/9803286</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/1998PhRvB..58.3641H">1998PhRvB..58.3641H</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.58.3641">10.1103/physrevb.58.3641</a>. <a href="/wiki/ISSN_(identifier)" class="mw-redirect" title="ISSN (identifier)">ISSN</a> <a rel="nofollow" class="external text" href="https://search.worldcat.org/issn/0163-1829">0163-1829</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:119450371">119450371</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=Relativistic+separable+dual-space+Gaussian+pseudopotentials+from+H+to+Rn&rft.volume=58&rft.issue=7&rft.pages=3641-3662&rft.date=1998-08-15&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A119450371%23id-name%3DS2CID&rft_id=info%3Abibcode%2F1998PhRvB..58.3641H&rft_id=info%3Aarxiv%2Fcond-mat%2F9803286&rft.issn=0163-1829&rft_id=info%3Adoi%2F10.1103%2Fphysrevb.58.3641&rft.aulast=Hartwigsen&rft.aufirst=C.&rft.au=Goedecker%2C+S.&rft.au=Hutter%2C+J.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctopus+%28software%29" 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 class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Octopus_(software)&action=edit&section=7" 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="https://octopus-code.org/">Official website</a></span></span></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 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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 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> <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 class="mw-selflink selflink">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 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> (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" style="border: none; position: absolute;"></noscript> <div class="printfooter" data-nosnippet="">Retrieved from "<a dir="ltr" href="https://en.wikipedia.org/w/index.php?title=Octopus_(software)&oldid=1258030907">https://en.wikipedia.org/w/index.php?title=Octopus_(software)&oldid=1258030907</a>"</div></div> <div id="catlinks" class="catlinks" data-mw="interface"><div id="mw-normal-catlinks" class="mw-normal-catlinks"><a href="/wiki/Help:Category" title="Help:Category">Categories</a>: <ul><li><a href="/wiki/Category:Computational_chemistry_software" 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