ORCA (quantum chemistry program)

ORCA[1][2] is an ab initio quantum chemistry program package that contains 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.

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

Graphic interfacesEdit

See alsoEdit


  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.

External linksEdit