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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| Veröffentlicht in: | Wiley interdisciplinary reviews. Computational molecular science Jg. 15; H. 2; S. e70019 - n/a |
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| Sprache: | Englisch |
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Wiley Periodicals, Inc
01.03.2025
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| Abstract | 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. |
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| AbstractList | 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. 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. |
| Author | Neese, Frank |
| Author_xml | – sequence: 1 givenname: Frank orcidid: 0000-0003-4691-0547 surname: Neese fullname: Neese, Frank email: neese@kofo.mpg.de organization: Max Planck Institut für Kohlenforschung |
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| Notes | 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 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
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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... 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... |
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| SubjectTerms | ab initio calculations density functional theory embedding methods global optimization Quantum chemistry Salience |
| Title | Software Update: The ORCA Program System—Version 6.0 |
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