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.
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| Developer(s) | Frank Neese |
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| Stable release | 4.2.0
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| Operating system | Linux, Microsoft Windows, macOS |
| Type | Computational chemistry |
| License | Academic, Commercial |
| Website | orcaforum |
Graphic interfaces
- Avogadro
- Chemcraft
- Molden
- Ascalaph Designer
- Gabedit
References
- Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (1): 73–78. doi:10.1002/wcms.81.
- 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.
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