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</style><div role="note" class="hatnote navigation-not-searchable">For other uses, see <a href="Gaussian" class="mw-redirect" title="Gaussian">Gaussian</a>.</div>

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</style><table class="infobox vevent"><tbody><tr><th colspan="2" class="infobox-above summary">Gaussian</th></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Programmer" title="Programmer">Original author(s)</a></th><td class="infobox-data">W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, <a href="John_Pople" title="John Pople">John Pople</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Programmer" title="Programmer">Developer(s)</a></th><td class="infobox-data">Pople Research Group at Carnegie Mellon University;<br>Gaussian, Inc.</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Initial release</th><td class="infobox-data">1970<span style="display:none"> (<span class="bday dtstart published updated">1970</span>)</span></td></tr><tr style="display: none;"><td colspan="2" class="infobox-full-data"></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Software_release_life_cycle" title="Software release life cycle">Stable release</a></th><td class="infobox-data"><div style="margin:0px;">Gaussian 16

/ 2017<span style="display:none"> (<span class="bday dtstart published updated">2017</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="Software_license" title="Software license">License</a></th><td class="infobox-data"><a href="Proprietary_software" title="Proprietary software">Proprietary</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.gaussian.com">www<wbr>.gaussian<wbr>.com</a></span></td></tr></tbody></table>

<p><b>Gaussian</b> <span class="rt-commentedText nowrap"><span class="IPA nopopups noexcerpt" lang="en-fonipa">/<span style="border-bottom:1px dotted"><span title="/ˈ/: primary stress follows">ˈ</span><span title="/ɡ/: 'g' in 'guy'">ɡ</span><span title="/aʊ/: 'ou' in 'mouth'">aʊ</span><span title="'s' in 'sigh'">s</span><span title="/./: syllable break">.</span><span title="/i/: 'y' in 'happy'">i</span><span title="/./: syllable break">.</span><span title="/ə/: 'a' in 'about'">ə</span><span title="'n' in 'nigh'">n</span></span>/</span></span> is a general purpose <a href="Computational_chemistry" title="Computational chemistry">computational chemistry</a> software package initially released in 1970 by <a href="John_Pople" title="John Pople">John Pople</a><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><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> and his research group at <a href="Carnegie_Mellon_University" title="Carnegie Mellon University">Carnegie Mellon University</a> as Gaussian 70.<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> It has been continuously updated since then.<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> The name originates from Pople's use of <a href="Gaussian_orbital" title="Gaussian orbital">Gaussian orbitals</a> to speed up molecular electronic structure calculations as opposed to using <a href="Slater-type_orbital" title="Slater-type orbital">Slater-type orbitals</a>, a choice made to improve performance on the limited computing capacities of then-current computer hardware for <a href="Hartree%E2%80%93Fock" class="mw-redirect" title="Hartree–Fock">Hartree–Fock</a> calculations. The current version of the program is Gaussian 16.<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> Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of <a href="Carnegie_Mellon_University" title="Carnegie Mellon University">Carnegie Mellon University</a>, and since 1987 has been developed and licensed by Gaussian, Inc.

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<div class="mw-heading mw-heading2"><h2 id="Standard_abilities">Standard abilities</h2></div>

<p>According to the most recent Gaussian manual, the package can do:<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>

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<ul><li><a href="Molecular_mechanics" title="Molecular mechanics">Molecular mechanics</a>

<ul><li><a href="AMBER" title="AMBER">AMBER</a></li>

<li><a href="Universal_force_field" class="mw-redirect" title="Universal force field">Universal force field</a> (UFF)</li>

<li>DREIDING force field</li></ul></li>

<li><a href="Semi-empirical_quantum_chemistry_method" title="Semi-empirical quantum chemistry method">Semi-empirical quantum chemistry method</a> calculations

<ul><li><a href="Austin_Model_1" title="Austin Model 1">Austin Model 1</a> (AM1),<sup id="cite_ref-7" class="reference"><a href="#cite_note-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> <a href="PM3_(chemistry)" title="PM3 (chemistry)">PM3</a>,<sup id="cite_ref-8" class="reference"><a href="#cite_note-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup> <a href="CNDO/2" title="CNDO/2">CNDO</a>, <a href="INDO" title="INDO">INDO</a>, <a href="MINDO" title="MINDO">MINDO</a>/3, <a href="MNDO" title="MNDO">MNDO</a></li></ul></li>

<li><a href="Self-consistent_field" class="mw-redirect" title="Self-consistent field">Self-consistent field</a> (SCF methods)

<ul><li><a href="Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Hartree–Fock method</a>: restricted, <a href="Unrestricted_Hartree%E2%80%93Fock" title="Unrestricted Hartree–Fock">unrestricted</a>, and <a href="Restricted_open-shell_Hartree%E2%80%93Fock" title="Restricted open-shell Hartree–Fock">restricted open-shell</a></li></ul></li>

<li><a href="M%C3%B8ller%E2%80%93Plesset_perturbation_theory" title="Møller–Plesset perturbation theory">Møller–Plesset perturbation theory</a> (MP2,<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> MP3, MP4, MP5).</li>

<li>Built-in <a href="Density_functional_theory" title="Density functional theory">density functional theory</a> (DFT) methods

<ul><li>B3LYP and other <a href="Hybrid_functional" title="Hybrid functional">hybrid functionals</a></li>

<li>Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.</li>

<li>Correlation functionals: PBE, TPSS, VWN,<sup id="cite_ref-10" class="reference"><a href="#cite_note-10"><span class="cite-bracket">[</span>10<span class="cite-bracket">]</span></a></sup> PW91, LYP, PL, P86, B95</li></ul></li>

<li><a href="ONIOM" title="ONIOM">ONIOM</a> (<a href="QM/MM" title="QM/MM">QM/MM</a> method) up to three layers</li>

<li><a href="Complete_active_space" title="Complete active space">Complete active space</a> (CAS) and <a href="Multi-configurational_self-consistent_field" title="Multi-configurational self-consistent field">multi-configurational self-consistent field</a> calculations</li>

<li><a href="Coupled_cluster" title="Coupled cluster">Coupled cluster</a> calculations</li>

<li><a href="Quadratic_configuration_interaction" title="Quadratic configuration interaction">Quadratic configuration interaction</a> (QCI) methods</li>

<li><a href="Quantum_chemistry_composite_methods" title="Quantum chemistry composite methods">Quantum chemistry composite methods</a> – CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods</li></ul>

<div class="mw-heading mw-heading2"><h2 id="Official_release_history">Official release history</h2></div>

<p>Gaussian 70, Gaussian 76, Gaussian 80, Gaussian 82, Gaussian 86, Gaussian 88, Gaussian 90, Gaussian 92, Gaussian 92/DFT, Gaussian 94, and Gaussian 98, Gaussian 03, Gaussian 09, Gaussian 16.

</p><p>Other programs named 'Gaussian XX' were placed among the holdings of the <a href="Quantum_Chemistry_Program_Exchange" title="Quantum Chemistry Program Exchange">Quantum Chemistry Program Exchange</a>. These were unofficial, unverified ports of the program to other computer platforms.

</p>

<div class="mw-heading mw-heading2"><h2 id="License_controversy">License controversy</h2></div>

<p>In the past, Gaussian, Inc. has attracted controversy for its licensing terms that stipulate that researchers who develop competing software packages are not permitted to use the software. Some scientists consider these terms overly restrictive. The anonymous group <i>bannedbygaussian.org</i><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> has published a list of scientists whom it claims are not permitted to use GAUSSIAN software. These assertions were repeated by Jim Giles in 2004 in <i><a href="Nature_(journal)" title="Nature (journal)">Nature</a></i>.<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> The controversy was also noted in 1999 by <i><a href="Chemical_and_Engineering_News" class="mw-redirect" title="Chemical and Engineering News">Chemical and Engineering News</a></i><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><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> (repeated without additional content in 2004), and in 2000, the <a href="World_Association_of_Theoretically_Oriented_Chemists" class="mw-redirect" title="World Association of Theoretically Oriented Chemists">World Association of Theoretically Oriented Chemists</a> Scientific Board held a referendum of its executive board members on this issue with a majority (23 of 28) approving the resolution opposing the restrictive licenses.<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>

</p><p>Gaussian, Inc. disputes the accuracy of these descriptions of its policy and actions,<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> noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also claim that not licensing competitors is standard practice in the software industry and members of the Gaussian collaboration community have been refused licenses from competing institutions.

</p>

<ul><li><a href="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></li></ul>

<div class="mw-heading mw-heading2"><h2 id="References">References</h2></div>

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</style><cite class="citation journal cs1">"Publisher's note: Sir John A. Pople, 1925-2004". <i>Journal of Computational Chemistry</i>. <b>25</b> (9): <span class="nowrap">fmv–</span>vii. 2004. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.20049">10.1002/jcc.20049</a>. <a href="PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/15116364">15116364</a>.</cite></span>

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<li id="cite_note-2"><span class="mw-cite-backlink"><b><a href="#cite_ref-2">^</a></b></span> <span class="reference-text"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://gaussian.com/people/?tabid=2">"John Pople and Gaussian"</a>.</cite></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">W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No. 237, 1970)</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"><cite id="CITEREFYoung2001" class="citation book cs1">Young, David (2001). "Appendix A. A.2.4 Gaussian". <span class="id-lock-limited" title="Free access subject to limited trial, subscription normally required"><a rel="nofollow" class="external text" href="https://archive.org/details/computationalche00youn_371"><i>Computational Chemistry</i></a></span>. Wiley-Interscience. p. <a rel="nofollow" class="external text" href="https://archive.org/details/computationalche00youn_371/page/n399">336</a>.</cite></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"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://gaussian.com/citation/">"Gaussian Citation"</a>.</cite></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"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://web.archive.org/web/20161122023351/http://www.gaussian.com/g_tech/g09ur.htm">"Gaussian online manual"</a>. Archived from <a rel="nofollow" class="external text" href="http://www.gaussian.com/g_tech/g09ur.htm">the original</a> on 2016-11-22<span class="reference-accessdate">. Retrieved <span class="nowrap">2010-06-15</span></span>.</cite></span>

</li>

<li id="cite_note-7"><span class="mw-cite-backlink"><b><a href="#cite_ref-7">^</a></b></span> <span class="reference-text"><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> (19): <span class="nowrap">3902–</span>3909. <a href="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>

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<li id="cite_note-8"><span class="mw-cite-backlink"><b><a href="#cite_ref-8">^</a></b></span> <span class="reference-text"><cite id="CITEREFJames_J._P._Stewart1989" class="citation journal cs1">James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". <i>Journal of Computational Chemistry</i>. <b>10</b> (2): <span class="nowrap">209–</span>220. <a href="CiteSeerX_(identifier)" class="mw-redirect" title="CiteSeerX (identifier)">CiteSeerX</a> <span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.457.684">10.1.1.457.684</a></span>. <a href="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>.</cite></span>

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<li id="cite_note-9"><span class="mw-cite-backlink"><b><a href="#cite_ref-9">^</a></b></span> <span class="reference-text"><cite id="CITEREFC._MøllerM._S._Plesset1934" class="citation journal cs1">C. 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): <span class="nowrap">618–</span>622. <a href="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="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>

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<li id="cite_note-10"><span class="mw-cite-backlink"><b><a href="#cite_ref-10">^</a></b></span> <span class="reference-text"><cite id="CITEREFVoskoL._WilkM._Nusair1980" class="citation journal cs1">Vosko, S.H.; L. Wilk; M. Nusair (1980). <a rel="nofollow" class="external text" href="http://www.escholarship.org/uc/item/23j4q7zm">"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis"</a>. <i>Canadian Journal of Physics</i>. <b>58</b> (8): <span class="nowrap">1200–</span>1211. <a href="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="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/10.1139%2Fp80-159">10.1139/p80-159</a></span>.</cite></span>

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<li id="cite_note-11"><span class="mw-cite-backlink"><b><a href="#cite_ref-11">^</a></b></span> <span class="reference-text"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://web.archive.org/web/20180810083536/http://bannedbygaussian.org/">"Banned By Gaussian"</a>. Archived from <a rel="nofollow" class="external text" href="http://bannedbygaussian.org/">the original</a> on 2018-08-10.</cite></span>

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<cite id="CITEREFJim_Giles2004" class="citation journal cs1">Jim Giles (2004). <a rel="nofollow" class="external text" href="https://doi.org/10.1038%2F429231a">"Software company bans competitive users"</a>. <i>Nature</i>. <b>429</b> (6989): 231. <a href="Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2004Natur.429..231G">2004Natur.429..231G</a>. <a href="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/10.1038%2F429231a">10.1038/429231a</a></span>. <a href="PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/15152213">15152213</a>.</cite></span>

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<cite class="citation journal cs1"><a rel="nofollow" class="external text" href="http://pubs.acs.org/isubscribe/journals/cen/82/i10/html/8210scic.html#Anchor-44867">"Grumblings about Gaussian"</a>. <i>Chemical and Engineering News</i>. <b>82</b> (10): 29. 2004.</cite></span>

</li>

<cite class="citation journal cs1">"Quantum Chemistry Uproar". <i>Chemical and Engineering News</i>. <b>77</b> (36): <span class="nowrap">27–</span>30. 1999. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fcen-v077n036.p027">10.1021/cen-v077n036.p027</a>.</cite></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"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://www.ch.ic.ac.uk/watoc/resolution.html">"WATOC discussion on Computational Software"</a>.</cite></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"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://www.gaussian.com/silly">"Comments on the "Banned by Gaussian" Website"</a>.</cite></span>

</li>

</ol></div>

<div class="mw-heading mw-heading2"><h2 id="External_links">External links</h2></div>

<ul><li><span class="official-website"><span class="url"><a rel="nofollow" class="external text" href="http://www.gaussian.com">Official website</a></span></span></li></ul>

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</style><div id="Computational_chemistry_software280" style="font-size:114%;margin:0 4em"><a href="Computational_chemistry" title="Computational chemistry">Computational chemistry</a> software</div></th></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="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="Bioclipse" title="Bioclipse">Bioclipse</a></li>

<li><a href="Blue_Obelisk" title="Blue Obelisk">Blue Obelisk</a></li>

<li><a href="Chemistry_Development_Kit" title="Chemistry Development Kit">Chemistry Development Kit</a></li>

<li><a href="JOELib" title="JOELib">JOELib</a></li>

<li><a href="OELib" title="OELib">OELib</a></li>

<li><a href="Open_Babel" title="Open Babel">Open Babel</a></li>

<li><a href="RDKit" title="RDKit">RDKit</a></li></ul>

</div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="AlvaDesc" title="AlvaDesc">AlvaDesc</a></li>

<li><a href="Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Canvas</a></li>

<li><a href="Chemicalize" title="Chemicalize">Chemicalize</a></li>

<li><a href="Discovery_Studio" title="Discovery Studio">Discovery Studio</a></li>

<li><a href="OpenEye_Scientific_Software" title="OpenEye Scientific Software"> OEChem TK</a></li></ul>

</div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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">

<li><a href="Cantera_(software)" title="Cantera (software)">Cantera</a></li>

</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="Autochem" title="Autochem">Autochem</a></li>

<li><a href="Chemical_WorkBench" title="Chemical WorkBench">Chemical WorkBench</a></li>

<li><a href="CHEMKIN" title="CHEMKIN">CHEMKIN</a></li>

<li><a href="COSILAB" title="COSILAB">COSILAB</a></li>

<li><a href="DelPhi_(software)" class="mw-redirect" title="DelPhi (software)">DelPhi</a></li>

<li><a href="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="Molecular_modelling" title="Molecular modelling">Molecular modelling</a> <br> and <br> <a href="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="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="Ascalaph_Designer" title="Ascalaph Designer">Ascalaph Designer</a></li>

<li><a href="Avogadro_(software)" title="Avogadro (software)">Avogadro</a></li>

<li><a href="Biskit" title="Biskit">Biskit</a></li>

<li><a href="Gabedit" title="Gabedit">Gabedit</a></li>

<li><a href="Ghemical" title="Ghemical">Ghemical</a></li>

<li><a href="Molekel" title="Molekel">Molekel</a></li>

<li><a href="PyMOL" title="PyMOL">PyMOL</a></li>

<li><a href="QuteMol" title="QuteMol">QuteMol</a></li>

<li><a href="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="Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li>

<li><a href="ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li>

<li><a href="Atomistix_ToolKit" title="Atomistix ToolKit">Atomistix ToolKit</a></li>

<li><a href="ChemDraw" title="ChemDraw">ChemDraw</a></li>

<li><a href="ChemWindow" title="ChemWindow">ChemWindow</a></li>

<li><a href="EzMol" title="EzMol">EzMol</a></li>

<li><a href="Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Maestro</a></li>

<li><a href="MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li>

<li><a href="MarvinView" class="mw-redirect" title="MarvinView">MarvinView</a></li>

<li><a href="MODELLER" title="MODELLER">MODELLER</a></li>

<li><a href="Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li>

<li><a href="SAMSON" title="SAMSON">SAMSON</a></li>

<li><a href="Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li>

<li><a href="UCSF_Chimera" title="UCSF Chimera">UCSF Chimera</a></li>

</div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="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="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="AutoDock" title="AutoDock">AutoDock</a></li>

<li><a href="AutoDock_Vina" class="mw-redirect" title="AutoDock Vina">AutoDock Vina</a></li>

<li><a href="FlexAID" title="FlexAID">FlexAID</a></li>

<li><a href="RDock" title="RDock">rDock</a></li></ul>

<ul><li><a href="Glide_(docking)" title="Glide (docking)">Glide</a></li>

<li><a href="LeDock" title="LeDock">LeDock</a></li>

<li><a href="Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li>

<li><a href="OpenEye_Scientific_Software" title="OpenEye Scientific Software"> OEDocking</a></li></ul>

</div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="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">

<li><a href="GROMACS" title="GROMACS">GROMACS</a></li>

<li><a href="LAMMPS" title="LAMMPS">LAMMPS</a></li>

<li><a href="OpenMM" title="OpenMM">OpenMM</a></li>

<li><a href="PLUMED" title="PLUMED">PLUMED</a></li></ul>

<ul><li><a href="Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li>

<li><a href="AMBER" title="AMBER">AMBER</a></li>

<li><a href="CHARMM" title="CHARMM">CHARMM</a></li>

<li><a href="Desmond_(software)" title="Desmond (software)">Desmond</a></li>

<li><a href="GROMOS" title="GROMOS">GROMOS</a></li>

</div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="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>

<ul><li><a href="ABINIT" title="ABINIT">ABINIT</a></li>

<li><a href="ACES_(computational_chemistry)" title="ACES (computational chemistry)">ACES</a> (CFOUR)</li>

<li><a href="AIMAll" title="AIMAll">AIMAll</a></li>

<li><a href="BigDFT" title="BigDFT">BigDFT</a></li>

<li><a href="COLUMBUS" title="COLUMBUS">COLUMBUS</a></li>

<li><a href="CONQUEST" title="CONQUEST">CONQUEST</a></li>

<li><a href="Dalton_(program)" title="Dalton (program)">Dalton</a></li>

<li><a href="Dirac_(software)" title="Dirac (software)">DIRAC</a></li>

<li><a href="FLEUR" title="FLEUR">FLEUR</a></li>

<li><a href="FreeON" title="FreeON">FreeON</a></li>

<li><a href="MADNESS" title="MADNESS">MADNESS</a></li>

<li><a href="MOPAC" title="MOPAC">MOPAC</a></li>

<li><a href="NWChem" title="NWChem">NWChem</a></li>

<li><a href="Octopus_(software)" title="Octopus (software)">Octopus</a></li>

<li><a href="MOLCAS" title="MOLCAS">OpenMolcas</a></li>

<li><a href="PARSEC" title="PARSEC">PARSEC</a></li>

<li>PyQuante</li>

<li><a href="PySCF" title="PySCF">PySCF</a></li>

<li><a href="Quantum_ESPRESSO" title="Quantum ESPRESSO">Quantum ESPRESSO</a> (PWscf)</li>

<li><a href="SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a></li>

<li><a href="YAMBO_code" title="YAMBO code">YAMBO code</a></li></ul>

<li><a href="AMPAC" title="AMPAC">AMPAC</a></li>

<li><a href="CADPAC" title="CADPAC">CADPAC</a></li>

<li><a href="CASINO" title="CASINO">CASINO</a></li>

<li><a href="CASTEP" title="CASTEP">CASTEP</a></li>

<li><a href="Valence_bond_programs" title="Valence bond programs">CRUNCH</a></li>

<li><a href="CRYSTAL_(software)" title="CRYSTAL (software)">CRYSTAL</a></li>

<li><a href="Firefly_(computer_program)" title="Firefly (computer program)">Firefly</a></li>

<li><a href="GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li>

<li><a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li>

<li><a href="Jaguar_(software)" title="Jaguar (software)">Jaguar</a></li>

<li><a href="MOLCAS" title="MOLCAS">MOLCAS</a></li>

<li><a href="MOLPRO" title="MOLPRO">MOLPRO</a></li>

<li><a href="ONETEP" title="ONETEP">ONETEP</a></li>

<li><a href="OpenAtom" title="OpenAtom">OpenAtom</a></li>

<li><a href="PLATO_(computational_chemistry)" title="PLATO (computational chemistry)">PLATO</a></li>

<li><a href="Quantemol" title="Quantemol">Quantemol</a></li>

<li><a href="Scigress" title="Scigress">Scigress</a></li>

<li><a href="Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li>

<li><a href="TeraChem" title="TeraChem">TeraChem</a></li>

<li><a href="TURBOMOLE" title="TURBOMOLE">TURBOMOLE</a></li>

</div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="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="JChemPaint" title="JChemPaint">JChemPaint</a></li>

<li><a href="Molsketch" class="mw-redirect" title="Molsketch">Molsketch</a></li>

<li><a href="XDrawChem" title="XDrawChem">XDrawChem</a></li></ul>

<ul><li><a href="ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li>

<li><a href="ISIS/Draw" title="ISIS/Draw">BIOVIA Draw</a></li>

<li>ChemDoodle</li>

<li><a href="ChemDraw" title="ChemDraw">ChemDraw</a></li>

<li><a href="ChemWindow" title="ChemWindow">ChemWindow</a></li>

<li><a href="JME_Molecule_Editor" title="JME Molecule Editor">JME Molecule Editor</a></li>

<li><a href="MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li>

<li><a href="OpenEye_Scientific_Software" title="OpenEye Scientific Software"> PICTO</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="Aqion" title="Aqion">Aqion</a></li>

<li><a href="Mercury_(crystallography)" title="Mercury (crystallography)">Mercury</a></li>

<li><a href="CrystalExplorer" title="CrystalExplorer">CrystalExplorer</a></li>

<li><a href="Internal_Coordinate_Mechanics" title="Internal Coordinate Mechanics">ICM</a> (ICM-Browser)</li>

<li><a href="Materials_Studio" title="Materials Studio">Materials Studio</a></li>

<li><a href="Molden" title="Molden">Molden</a></li>

<li><a href="OpenChrom" title="OpenChrom">OpenChrom</a></li>

<li>SASHIMI</li></ul>

</div></td></tr></tbody></table></div></div><div><div class="zim-footer">

This article is issued from <a class="external text" title="Last edited on 2025-02-28" href="https://en.wikipedia.org/wiki/?title=Gaussian_(software)&oldid=1278103050">Wikipedia</a>. The text is available under <a class="external text" href="https://creativecommons.org/licenses/by-sa/4.0/deed.en">Creative Commons Attribution-Share Alike 4.0</a> unless otherwise noted. Additional terms may apply for the media files.

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