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BIBTEX RIS

Software update: The ORCA program system—Version 5.0

2022; Wiley; Volume: 12; Issue: 5 Linguagem: Inglês

10.1002/wcms.1606

ISSN

1759-0876

Autores

Frank Neese,

Tópico(s)

Radioactive element chemistry and processing

Resumo

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 > Ab Initio Electronic Structure Methods Data Science > Computer Algorithms and Programming Software > Quantum Chemistry

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