Software update: The ORCA program system—Version 5.0

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 us...

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Bibliographic Details
Published inWiley interdisciplinary reviews. Computational molecular science Vol. 12; no. 5
Main Author Neese, Frank
Format Journal Article
LanguageEnglish
Published Hoboken, USA Wiley Periodicals, Inc 01.09.2022
Subjects
density functional theory
electron correlation
QM/MM
quantum chemistry
theoretical spectroscopy
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Summary: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. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Data Science > Computer Algorithms and Programming Software > Quantum Chemistry The article describes the features of version 5.0 of the ORCA quantum chemistry program suite
Bibliography:Funding information
Max‐Planck‐Gesellschaft
Edited by
Peter R. Schreiner, Editor‐in‐Chief
ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1606