Software:ORCA (quantum chemistry program)

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ORCA
ORCA.png
Developer(s)Frank Neese
Stable release
5.0.4
Operating systemLinux, Microsoft Windows, macOS
TypeComputational chemistry
LicenseAcademic, Commercial
Websiteorcaforum.kofo.mpg.de www.faccts.de
Citation to ORCA.svg

ORCA[1][2][3][4] is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese. The free version is available only for academic use at academic institutions.

Graphic interfaces

See also

References

  1. ↑ Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1): 73–78. doi:10.1002/wcms.81. 
  2. ↑ 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. 
  3. ↑ 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. 
  4. ↑ 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. 

External links




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