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</style><div role="note" class="hatnote navigation-not-searchable">This article is about computer software for <a href="Computational_chemistry" title="Computational chemistry">computational chemistry</a>. For other uses, see <a href="Firefly_(disambiguation)" class="mw-disambig" title="Firefly (disambiguation)">Firefly (disambiguation)</a>.</div>
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</style><table class="infobox vevent"><tbody><tr><th colspan="2" class="infobox-above summary">Firefly</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">Alex A. Granovsky. Anastasia V. Bochenkova, James W. Kress</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"><a href="Moscow_State_University" title="Moscow State University">Moscow State University</a>, Chemistry Department</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Initial release</th><td class="infobox-data">March&nbsp;18, 1997<span style="display:none">&nbsp;(<span class="bday dtstart published updated">1997-03-18</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;">8.2.0
/ September&nbsp;19, 2016<span style="display:none">&nbsp;(<span class="bday dtstart published updated">2016-09-19</span>)</span></div></td></tr><tr style="display:none"><td colspan="2">
</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Written in</th><td class="infobox-data"><a href="Fortran" title="Fortran">Fortran</a>, <a href="C_(programming_language)" title="C (programming language)">C</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Operating_system" title="Operating system">Operating system</a></th><td class="infobox-data"><a href="Microsoft_Windows" title="Microsoft Windows">Windows</a>, <a href="OS_X" class="mw-redirect" title="OS X">OS X</a>, <a href="Linux" title="Linux">Linux</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Computing_platform" title="Computing platform">Platform</a></th><td class="infobox-data"><a href="X86" title="X86">x86</a>, <a href="X86-64" title="X86-64">x86-64</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Available in</th><td class="infobox-data">English</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="Software_categories#Categorization_approaches" title="Software categories">Type</a></th><td class="infobox-data"><a href="Computational_chemistry" title="Computational chemistry">Computational chemistry</a></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> <a href="Freeware" title="Freeware">freeware</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></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://classic.chem.msu.su/gran/gamess/">classic<wbr>.chem<wbr>.msu<wbr>.su<wbr>/gran<wbr>/gamess<wbr>/</a></span></td></tr></tbody></table>
<p><b>Firefly</b>, formerly named <b>PC GAMESS</b>, is an <a href="Ab_initio_quantum_chemistry_methods" title="Ab initio quantum chemistry methods">ab initio</a> <a href="Computational_chemistry" title="Computational chemistry">computational chemistry</a> program for <a href="Intel" title="Intel">Intel</a>-compatible <a href="X86" title="X86">x86</a>, <a href="X86-64" title="X86-64">x86-64</a> <a href="Microprocessor" title="Microprocessor">processors</a> based on <a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a> sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (<a href="Memory_allocation" class="mw-redirect" title="Memory allocation">memory allocation</a>, disk <a href="Input/output" title="Input/output">input/output</a>, <a href="Computer_network" title="Computer network">network</a>), <a href="Mathematic" class="mw-redirect" title="Mathematic">mathematic</a> functions (e.g., <a href="Matrix_(mathematics)" title="Matrix (mathematics)">matrix</a> operations), and <a href="Quantum_chemistry" title="Quantum chemistry">quantum chemistry</a> methods (such as <a href="Hartree%E2%80%93Fock_method" title="Hartree–Fock method">Hartree–Fock method</a>, <a href="M%C3%B8ller%E2%80%93Plesset_perturbation_theory" title="Møller–Plesset perturbation theory">Møller–Plesset perturbation theory</a>, and <a href="Density_functional_theory" title="Density functional theory">density functional theory</a>). Thus, it is significantly faster than the original GAMESS. The main maintainer of the program was Alex Granovsky. Since October 2008, the project is no longer associated with <a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a> and the Firefly rename occurred. Until October 17, 2009, both names could be used, but thereafter, the package should be referred to as Firefly exclusively.<sup id="cite_ref-bare_url_2-0" class="reference"><a href="#cite_note-bare_url-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup>
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<div class="mw-heading mw-heading2"><h2 id="History">History</h2></div>
<p>On December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS Firefly version 7.1.C was abandoned, and any and all licenses to use the code were revoked. Thus, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) were required to discontinue using the PC GAMESS and upgrade to Firefly.<sup id="cite_ref-bare_url_2-1" class="reference"><a href="#cite_note-bare_url-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup>
</p><p>On July 25, 2012, a state of the art edition of Firefly, version 8.0.0 RC, was launched for public beta testing. A relative comparison has shown that it is far faster and more reliable than the prior edition, Firefly 7.1.G. Many changes were made to enhance its abilities.
</p><p>In the Quantum Chemistry Speed Test,<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><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> Firefly's DFT code came second (losing only to commercial QChem), beating other free DFT codes by a large margin.
Firefly's unique capabilities include XMCQDPT2, a reformulation of Nakano's multi-state multi-configuration quasi-degenerate perturbation theory (MCQDPT) correcting for some of its deficiencies.<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>
</p><p>At the end of 2019, Firefly's main developer A. A. Granovsky unexpectedly died but the project continues.<sup id="cite_ref-bare_url_2-2" class="reference"><a href="#cite_note-bare_url-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup>
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<div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2></div>
<ul><li><a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li>
<li><a href="GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li>
<li><a href="Quantum_chemistry_computer_programs" class="mw-redirect" title="Quantum chemistry computer programs">Quantum chemistry computer programs</a></li></ul>
<div class="mw-heading mw-heading2"><h2 id="References">References</h2></div>
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</style><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://classic.chem.msu.su/gran/gamess/downloads.html">"Firefly downloads area terms of use"</a>. <i>classic.chem.msu.su</i>.</cite></span>
</li>
<li id="cite_note-bare_url-2"><span class="mw-cite-backlink">^ <a href="#cite_ref-bare_url_2-0"><sup><i><b>a</b></i></sup></a> <a href="#cite_ref-bare_url_2-1"><sup><i><b>b</b></i></sup></a> <a href="#cite_ref-bare_url_2-2"><sup><i><b>c</b></i></sup></a></span> <span class="reference-text"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://classic.chem.msu.su/gran/gamess/">"Firefly Home Page"</a>. <i>classic.chem.msu.su</i>.</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"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://github.com/baoilleach/qmspeedtest">"baoilleach/qmspeedtest"</a>. <i>GitHub</i>. 13 September 2018.</cite></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 class="citation web cs1"><a rel="nofollow" class="external text" href="https://github.com/PedroJSilva/qmspeedtest">"PedroJSilva/qmspeedtest"</a>. <i>GitHub</i>. December 2017.</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 id="CITEREFGranovsky2011" class="citation journal cs1">Granovsky, Alexander A. (7 June 2011). "Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory". <i>The Journal of Chemical Physics</i>. <b>134</b> (21): 214113. <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/2011JChPh.134u4113G">2011JChPh.134u4113G</a>. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1063%2F1.3596699">10.1063/1.3596699</a>. <a href="PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a>&nbsp;<a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/21663350">21663350</a>.</cite></span>
</li>
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<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://classic.chem.msu.su/gran/gamess/">Official website</a></span></span></li>
<li><a rel="nofollow" class="external text" href="https://web.archive.org/web/20131228192223/http://redandr.ca/bench/">PC GAMESS SCF Benchmark</a></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="Extensible_Computational_Chemistry_Environment" title="Extensible Computational Chemistry Environment">ECCE</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">
<ul><li><a href="APBS_(software)" title="APBS (software)">APBS</a></li>
<li><a href="Cantera_(software)" title="Cantera (software)">Cantera</a></li>
<li><a href="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="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="BALL" title="BALL">BALL</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="Jmol" title="Jmol">Jmol</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="Gaussian_(software)" title="Gaussian (software)">Gaussian</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>
<li><a href="OpenEye_Scientific_Software" title="OpenEye Scientific Software"> VIDA</a></li>
<li><a href="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="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>
</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="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">
<ul><li><a href="CP2K" title="CP2K">CP2K</a></li>
<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>
</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="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="Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li>
<li><a href="Desmond_(software)" title="Desmond (software)">Desmond</a></li>
<li><a href="GROMOS" title="GROMOS">GROMOS</a></li>
<li><a href="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="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>
</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="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="CP2K" title="CP2K">CP2K</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="DP_code" title="DP code">DP code</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="MPQC" class="mw-redirect" title="MPQC">MPQC</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><a href="PSI_(computational_chemistry)" title="PSI (computational chemistry)">PSI</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="RMG_(program)" title="RMG (program)">RMG</a></li>
<li><a href="SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a></li>
<li><a href="Valence_bond_programs" title="Valence bond programs">VB2000</a></li>
<li><a href="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="Amsterdam_Density_Functional" title="Amsterdam Density Functional">ADF</a></li>
<li><a href="AMPAC" title="AMPAC">AMPAC</a></li>
<li><a href="DMol3" title="DMol3">DMol3</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="Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</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="GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li>
<li><a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li>
<li><a href="Gaussian_(software)" title="Gaussian (software)">Gaussian</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="ORCA_(quantum_chemistry_program)" title="ORCA (quantum chemistry program)">ORCA</a></li>
<li><a href="PLATO_(computational_chemistry)" title="PLATO (computational chemistry)">PLATO</a></li>
<li><a href="PQS_(software)" title="PQS (software)">PQS</a></li>
<li><a href="Q-Chem" title="Q-Chem">Q-Chem</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>
<li><a href="Vienna_Ab_initio_Simulation_Package" title="Vienna Ab initio Simulation Package">VASP</a></li>
<li><a href="WIEN2k" title="WIEN2k">WIEN2k</a></li>
<li><a href="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="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>
</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="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="EXC_code" title="EXC code">EXC code</a></li>
<li>GenX</li>
<li>GSim</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>
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