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Molpro: a general-purpose quantum chemistry program package

Werner, Hans-Joachim, Knowles, Peter James ORCID:, Knizia, Gerald, Manby, Frederick R. and Schütz, Martin 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2) , pp. 242-253. 10.1002/wcms.82

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Molpro (available at is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: Wiley-Blackwell
ISSN: 1759-0876
Last Modified: 18 Oct 2022 12:47

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