Knowles, Peter James ![]() |
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Official URL: http://link.aip.org/link/?JCP/137/054301
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 |
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Date Type: | Publication |
Status: | Published |
Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > Chemistry |
Subjects: | Q Science > QD Chemistry |
Publisher: | American Institute of Physics |
ISSN: | 0021-9606 |
Date of First Compliant Deposit: | 30 March 2016 |
Last Modified: | 07 May 2023 16:17 |
URI: | https://orca.cardiff.ac.uk/id/eprint/35982 |
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