Software update: The ORCA program system—Version 5.0

Neese, Frank

doi:10.1002/wcms.1606

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Software update: The ORCA program system—Version 5.0

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Neese, Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Neese, F. (2022). Software update: The ORCA program system—Version 5.0. Wiley Interdisciplinary Reviews: Computational Molecular Science, 12(5): e1606. doi:10.1002/wcms.1606.

Cite as: https://hdl.handle.net/21.11116/0000-000B-576B-C

Abstract

Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and features (1) highly improved performance, (2) increased numerical robustness, (3) a host of new functionality, and (4) greatly improved user friendliness. The article describes the most salient features of the program.