Hilbert space coupled-cluster method in an incomplete model space

Sigalit Berkovic; Uzi Kaldor

doi:10.1016/0009-2614(92)80046-E

Hilbert space coupled-cluster method in an incomplete model space

Sigalit Berkovic, Uzi Kaldor^*

^*Corresponding author for this work

School of Chemistry

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

The Hilbert space multireference coupled-cluster method with single and double excitations (HS-MRCCSD) is implemented in complete and special classes of incomplete model spaces. Vertical excitation energies of the water molecule are calculated. Good agreement (within 0.1 eV) is obtained with experimental values, and also with results of Fock space calculations which include effects of triple excitations in lowest order (FS-MRCCSD+T). The HS-MRCCSD functions are not pure spin states, and small energy differences occur between sublevels which should be degenerate.

Original language	English
Pages (from-to)	42-46
Number of pages	5
Journal	Chemical Physics Letters
Volume	199
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)80046-E
State	Published - 30 Oct 1992

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AB - The Hilbert space multireference coupled-cluster method with single and double excitations (HS-MRCCSD) is implemented in complete and special classes of incomplete model spaces. Vertical excitation energies of the water molecule are calculated. Good agreement (within 0.1 eV) is obtained with experimental values, and also with results of Fock space calculations which include effects of triple excitations in lowest order (FS-MRCCSD+T). The HS-MRCCSD functions are not pure spin states, and small energy differences occur between sublevels which should be degenerate.

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Hilbert space coupled-cluster method in an incomplete model space

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