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Quasi-variational coupled cluster theory

Robinson, James Baden and Knowles, Peter James 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) , 054114. 10.1063/1.3680560

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Abstract

We extend our previous work on the construction of new approximations of the variational coupled cluster method. By combining several linked pair functional transformations in such a way as to give appropriately balanced infinite-order contributions, in order to approximate 〈〉L well at all orders, we formulate a new quantum chemical method, which we name quasi-variational coupled cluster. We demonstrate this method to be particularly robust in the regime of strong static electron correlation, improving significantly on our earlier approximate variational coupled cluster approach.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Additional Information: 12 pages.
Publisher: American Institute of Physics
ISSN: 0021-9606
Last Modified: 04 Jun 2017 03:04
URI: http://orca.cardiff.ac.uk/id/eprint/16391

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