Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

Black, Joshua A. and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2018. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory. Molecular Physics 116 (11) , pp. 1421-1427. 10.1080/00268976.2017.1400698

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Abstract

The performance of quasi-variational coupled-cluster (QV) theory applied to the calculation of activation and reaction energies has been investigated. A statistical analysis of results obtained for six different sets of reactions has been carried out, and the results have been compared to those from standard single-reference methods. In general, the QV methods lead to increased activation energies and larger absolute reaction energies compared to those obtained with traditional coupled-cluster theory.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	Taylor & Francis
ISSN:	0026-8976
Funders:	Engineering and Physical Sciences Research Council
Date of First Compliant Deposit:	22 November 2017
Date of Acceptance:	31 October 2017
Last Modified:	04 May 2023 20:31
URI:	https://orca.cardiff.ac.uk/id/eprint/106931

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