ORCA (Quantum Chemistry Program)
ORCA (Quantum Chemistry Program) is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster theories, multireference, and semiempirical methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Prof. Dr. Frank Neese and is free for academic use.
References
- Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1): 73–78. doi:10.1002/wcms.81.
- Computational Chemistry Wiki
- Orca forum