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Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems

Knowles, Peter James and Robinson, James Baden 2012. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics 137 (5) , 054301. 10.1063/1.4738758

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Abstract

We present a pilot application of the recently proposed quasi-variational coupled cluster method to the energies, polarizabilities, and second hyperpolarizabilities of model hydrogen chains. Relative to other single-reference methods of equivalent computational complexity, we demonstrate this method to be highly robust and especially useful when traditional coupled cluster theory fails to perform adequately. In particular, our results indicate it to be a suitable method for the black-box treatment of multiradicals, making it of widespread general interest and applicability.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Institute of Physics
ISSN: 0021-9606
Date of First Compliant Deposit: 30 March 2016
Last Modified: 04 Jun 2017 04:17
URI: http://orca.cardiff.ac.uk/id/eprint/35982

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