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ORCA (quantum chemistry program)
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<h2 id="history">History</h2> <p>The development of ORCA started in 1997, while Frank Neese was on his PostDoc at <a href="/facts/Stanford_University/JEQeF9z2">Stanford University</a>. Since then the ORCA development went on, following Neese to his stations at the <a href="/facts/University_of_Bonn/PpaE8Xvf">University of Bonn</a>, the <a href="/facts/Max_Planck_Institute_for_Chemical_Energy_Conversion/sgbRwykI">Max-Planck-Institute for Chemical Energy Conversion</a>, and finally the <a href="/facts/Max-Planck-Institut_f%25C3%25BCr_Kohlenforschung/IsQqsrv2">Max-Planck-Institut für Kohlenforschung</a>. Since then, the ORCA development team grew constantly involving the whole department of molecular theory and spectroscopy at the MPI KoFo and various external academic developers contributing to ORCA. </p><p>In 2016, Frank Neese co-founded the <a href="https://www.faccts.de">FACCTs GmbH</a> as a spin-off of the <a href="/facts/Max_Planck_Society/lVNb39aD">Max-Planck-Society</a> to commercially license the ORCA program package to industry. In contrast to many other commercialized quantum chemistry programs, ORCA remains freely available for academic use. </p><p>Since its first release, the number of active users and developers grew steadily peaking in 67000 registered users and 3300 citations to ORCA in 2023.<a class="footnote-ref" id="fnref:5" href="#fn:5"><sup>5</sup></a> </p> <h2 id="selected-features">Selected Features</h2> <ul><li>Hartree-Fock Theory</li></ul> <ul><li>Efficient DFT and TDDFT implementation featuring RIJCOSX</li></ul> <ul><li><a href="/facts/M%25C3%25B8ller%25E2%2580%2593Plesset_perturbation_theory/AuKWfsI2">MPn</a> perturbation theory</li></ul> <ul><li><a href="/facts/Coupled_cluster/VAdquKSJ">Coupled-Cluster</a> and local Coupled Cluster (DLPNO-CCSD(T))</li></ul> <ul><li><a href="/facts/Semi-empirical_quantum_chemistry_method/EodfybQ1">Semiempirical methods</a></li></ul> <ul><li>Multiscale methods including <a href="/facts/QM%2fMM/vdkb2oXw">QM/MM</a></li></ul> <h2 id="release-history">Release History</h2> <p>Beginning with version 4.0, only major and feature releases are shown. </p> <ul><li>1.0.0: 1997 (no public release)</li> <li>2.0.0: Sep. 1999</li> <li>2.4.0: 2004</li> <li>2.6.0: 2006</li> <li>2.7.0: 2007</li> <li>2.9.0: 2008</li> <li>3.0.0: 2011</li> <li>3.0.2: Jun. 2014</li> <li>3.0.3: Dec. 2014</li> <li>4.0.0: Mar. 2017<a class="footnote-ref" id="fnref:6" href="#fn:6"><sup>6</sup></a></li> <li>4.1.0: Dec. 2018</li> <li>4.2.0: Aug. 2019</li> <li>5.0.0: Jul. 2021<a class="footnote-ref" id="fnref:7" href="#fn:7"><sup>7</sup></a></li> <li>6.0.0: Jul. 2024</li></ul> <h2 id="graphic-interfaces">Graphic interfaces</h2> <ul><li><a href="/facts/Avogadro_(software)/qp4U7WzA">Avogadro</a></li> <li><a href="/facts/Chemcraft/IG0S8tEN">Chemcraft</a></li> <li><a href="https://www.cgl.ucsf.edu/chimerax/">UCSF ChimeraX</a></li> <li><a href="/facts/Molden/D3bAa686">Molden</a></li> <li><a href="/facts/Ascalaph_Designer/GJnlfVQq">Ascalaph Designer</a></li> <li><a href="/facts/Gabedit/rmtGg14k">Gabedit</a></li></ul> <h2 id="see-also">See also</h2> <ul><li><a href="/facts/List_of_quantum_chemistry_and_solid-state_physics_software/WpF4uoKD">List of quantum chemistry and solid-state physics software</a></li></ul> <h2 id="external-links">External links</h2> <ul><li><a href="https://orcaforum.kofo.mpg.de">Official academic website</a></li> <li><a href="https://www.faccts.de">Official commercial website (FACCTs)</a></li> <li><a href="https://www.faccts.de/docs/orca/6.0/manual/">ORCA 6 manual</a></li> <li><a href="https://www.faccts.de/docs/orca/6.0/tutorials/">ORCA 6 tutorials</a></li></ul> <h2 id="references">References</h2> <ol> <li id="fn:1"><p>Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (1): 73–78. doi:10.1002/wcms.81. S2CID 62137389. <a href="/wiki/Doi_(identifier)" target="_blank">/wiki/Doi_(identifier)</a> <a href="#fnref:1" class="footnote-back-ref">↩</a></p></li> <li id="fn:2"><p>Neese, Frank (2018). "Software update: The ORCA program system, version 4.0". Wiley Interdisciplinary Reviews: Computational Molecular Science. 8 (1): e1327. doi:10.1002/wcms.1327. S2CID 102645440. <a href="https://doi.org/10.1002%2Fwcms.1327" target="_blank">https://doi.org/10.1002%2Fwcms.1327</a> <a href="#fnref:2" class="footnote-back-ref">↩</a></p></li> <li id="fn:3"><p>Neese, Frank; Wennmohs, Frank; Becker, Ute; Riplinger, Christoph (2020). "The ORCA quantum chemistry program package". The Journal of Chemical Physics. 152 (22): 224108. doi:10.1063/5.0004608. <a href="https://doi.org/10.1063%2F5.0004608" target="_blank">https://doi.org/10.1063%2F5.0004608</a> <a href="#fnref:3" class="footnote-back-ref">↩</a></p></li> <li id="fn:4"><p>Neese, Frank (2022). "Software update: The ORCA program system—Version 5.0". Wiley Interdisciplinary Reviews: Computational Molecular Science. 12 (5): e1606. doi:10.1002/wcms.1606. S2CID 247349026. <a href="https://doi.org/10.1002%2Fwcms.1606" target="_blank">https://doi.org/10.1002%2Fwcms.1606</a> <a href="#fnref:4" class="footnote-back-ref">↩</a></p></li> <li id="fn:5"><p>FACCTs GmbH. "Orca". FACCTs. Retrieved 2024-07-29. <a href="https://www.faccts.de/orca/" target="_blank">https://www.faccts.de/orca/</a> <a href="#fnref:5" class="footnote-back-ref">↩</a></p></li> <li id="fn:6"><p>Neese, Frank (2018). "Software update: The ORCA program system, version 4.0". Wiley Interdisciplinary Reviews: Computational Molecular Science. 8 (1): e1327. doi:10.1002/wcms.1327. S2CID 102645440. <a href="https://doi.org/10.1002%2Fwcms.1327" target="_blank">https://doi.org/10.1002%2Fwcms.1327</a> <a href="#fnref:6" class="footnote-back-ref">↩</a></p></li> <li id="fn:7"><p>Neese, Frank (2022). "Software update: The ORCA program system—Version 5.0". Wiley Interdisciplinary Reviews: Computational Molecular Science. 12 (5): e1606. doi:10.1002/wcms.1606. S2CID 247349026. <a href="https://doi.org/10.1002%2Fwcms.1606" target="_blank">https://doi.org/10.1002%2Fwcms.1606</a> <a href="#fnref:7" class="footnote-back-ref">↩</a></p></li> </ol>