Software Update: The ORCA Program System—Version 6.0

ABSTRACT Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly efficient...

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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 15; číslo 2; s. e70019 - n/a
Hlavní autor: Neese, Frank
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA Wiley Periodicals, Inc 01.03.2025
Wiley Subscription Services, Inc
Témata:
ab initio calculations
density functional theory
embedding methods
global optimization
Quantum chemistry
Salience
ISSN:1759-0876, 1759-0884
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Popis
Shrnutí:ABSTRACT Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly efficient code base that greatly facilitates future development, (3) a large amount of new functionality, and (4) new interface capabilities that facilitate inter‐operability with other quantum chemistry program packages. The article describes the most salient features of the program. This article describes the philosophy behind‐ and new features in the ORCA quantum chemistry program suite, version 6.0.
Bibliografie:This study was financially supported by the Max Planck Society. Very significant contributions to the ORCA 6.0 functionality were created by the employees of FACCTs (specifically Christoph Riplinger, Bernardo de Souza, Georgi Stoychev and Miquel Garcia‐Rates) who are gratefully acknowledged for their dedication to keeping ORCA free of charge to the academic community.
Funding
ObjectType-Article-1
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ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.70019