Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory
Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Title |
Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory
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| Creator |
Shamasundar, KR
Pal, S |
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| Subject |
Physics, Atomic, Molecular & Chemical
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| Description |
In this paper, we use an analytic linear response to develop efficient expressions for calculating a first-order energy response using the multi-reference Hilbert space coupled-cluster (HSMRCC) theory. Equations for the first-order response are derived and their diagrammatic evaluation is outlined. The Z-vector formalism used in SRCC to eliminate the explicit presence of a cluster amplitude response in favor of a de-excitation operator is generalized to HSMRCC and applied here. We also discuss several aspects of the Z-vector and outline different ways of introducing the technique and appropriateness of these in various circumstances. Efficient expressions for the energy response in terms of state-dependent effective CC density matrices are presented. We also compare our approach with Szalay's approach based on the generalized Hellmann-Feynmann theorem and discuss the advantages of our approach. (C) 2001 American Institute of Physics.
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| Publisher |
AMER INST PHYSICSMELVILLE2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
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| Date |
2011-09-24T09:26:43Z
2011-09-24T09:26:43Z 2001 |
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| Type |
Article
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| Identifier |
JOURNAL OF CHEMICAL PHYSICS
0021-9606 http://hdl.handle.net/123456789/24157 |
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| Language |
English
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