A linked electron pair functional

Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Cooper, Bridgette 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) , 224106. 10.1063/1.3507876

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Abstract

A modification of the variational configuration interaction functional in the first-order interacting space for molecular electronic structure is presented. The modified functional is a fully linked expression that by construction is extensive and invariant to transformations of the underlying orbital basis and is exact for an ensemble of separated two-electron subsystems. In addition, an approximation to variational coupled cluster is generated through truncation of the exponential cluster operator. When combined, these methods demonstrate accuracy that exceeds that of the standard coupled-cluster method, in particular in situations where the reference Slater determinant is not a good approximation.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	configuration interactions, coupled cluster calculations, electron pairs, molecular electronic states, variational techniques
Additional Information:	5 pp. Pdf uploaded in accordance with publisher's policy at http://www.sherpa.ac.uk/romeo/issn/0021-9606/ (accessed 21/02/2014)
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date of First Compliant Deposit:	30 March 2016
Last Modified:	04 May 2023 02:20
URI:	https://orca.cardiff.ac.uk/id/eprint/9638

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