Mukhopadhyay Jr., Debasis ; Mukherjee, Debashis (1991) Molecular applications of size-extensive quasi-Hilbert- and quasi-Fock-space coupled-cluster formalisms using incomplete model spaces Chemical Physics Letters, 177 (4-5). pp. 441-446. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(91)85080-G
Abstract
In this paper, we report the first numerical applications of the size-extensive quasi-Hilbert- and quasi-Fock-space coupled-cluster theories, developed by us recently, to the ground and the first excited 1,3 Σ states of the molecule LiH. Unlike the corresponding Fock-space theories, there is no need to solve for the cluster amplitudes of lower-valence model spaces characterizing LiH+ and LiH- species in these formulations. The results are compared with the CISD values, those from the Fock-space theories and the coupled-cluster-based linear-response theory, and are found to be quite satisfactory. This indicates the computational viability of the two formulations.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier Science. |
ID Code: | 21883 |
Deposited On: | 23 Nov 2010 13:03 |
Last Modified: | 05 Mar 2011 12:40 |
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