Software update: the ORCA program system, version 4.0

This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. doi: 10.1002/wcms.1327 This article is categorized under: Electronic Structure Th...

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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 8; číslo 1; s. e1327 - n/a
Hlavní autor: Neese, Frank
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA Wiley Periodicals, Inc 01.01.2018
Wiley Subscription Services, Inc
Témata:
Computer programs
Density functional theory
Electronic structure
Electrons
High temperature superconductors
Quantum chemistry
Theories
Upgrading
ISSN:1759-0876, 1759-0884
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Shrnutí:This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. doi: 10.1002/wcms.1327 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Software > Quantum Chemistry The quantum chemistry program suite ORCA, version 4.0 is described in this article. This article is an update of: The ORCA program system
Bibliografie:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1327