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Software update: The <scp>ORCA</scp> program system—Version 5.0

Frank NeeseMax Planck Institut für Kohlenforschung Mülheim an der Ruhr Germany
2022en
ABI

Аннотация

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. This article is categorized under: Electronic Structure Theory &gt; Ab Initio Electronic Structure Methods Data Science &gt; Computer Algorithms and Programming Software &gt; Quantum Chemistry

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