The ORCA program system

  title={The ORCA program system},
  author={Frank Neese},
  journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},
  • F. Neese
  • Published 2012
  • Computer Science
  • Wiley Interdisciplinary Reviews: Computational Molecular Science
ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis… Expand
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