ORCA (quantum chemistry program)
| ORCA | |
|---|---|
| Developer(s) | Frank Neese, FACCTs GmbH |
| Stable release | 6.1.0[1]
/ 17 June 2025 |
| Written in | C++ |
| Operating system | Linux, Microsoft Windows, macOS |
| Type | Computational chemistry |
| License | Academic, Commercial |
| Website | www |
ORCA[2][3][4][5] is a general-purpose quantum chemistry package featuring a variety of methods including semi-empirical, density functional theory, many-body perturbation, coupled cluster, and multireference methods. ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese, the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial licensing to industry. ORCA is generally freely available for academic use.
- ^ "ORCA Forum". Retrieved 21 June 2025.
- ^ Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (1): 73–78. doi:10.1002/wcms.81. S2CID 62137389.
- ^ 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.
- ^ 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.
- ^ 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.