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
gollark: Why are you dezombulating a zombie.
gollark: The no scamming/stealing rules mean that we can just use solutions with lower complexity as long as it's possible to *detect* stealing.
gollark: We can just run our system's enforcement on top of the regular rules.
gollark: Yes. They can.
gollark: You know, Chorus City has an internal wired system which could be repurposed for mail or autotrading.
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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