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Software update: the ORCA program system, version 4.0

2017; Wiley; Volume: 8; Issue: 1 Linguagem: Inglês

10.1002/wcms.1327

1759-0876

Frank Neese,

Catalysis and Oxidation Reactions

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