Multi-reference Brillouin-Wigner coupled-cluster method with a general model space

We describe a multi-reference Brillouin-Wigner coupled-cluster (BWCC) method that employs a general model space (GMS) by relying on the recently introduced C-conditions [X. Li, J. Paldus. J. chem. Phys., 119, 5320 (2003).] This generalization preserves all the essential features of the standard comp...

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Bibliographic Details
Published inMolecular physics Vol. 103; no. 15-16; pp. 2239 - 2245
Main Authors Pittner, JIȓÍ, LI, Xiangzhu, Paldus, Josef
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 10.08.2005
Subjects
Bloch equations
C-conditions
Effective Hamiltonian
General model space
Hilbert space coupled-cluster method
Incomplete model space
Intruder states
Many-body perturbation theory
Multi-reference coupled-cluster method
Size extensivity
State-specific methods
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Summary:We describe a multi-reference Brillouin-Wigner coupled-cluster (BWCC) method that employs a general model space (GMS) by relying on the recently introduced C-conditions [X. Li, J. Paldus. J. chem. Phys., 119, 5320 (2003).] This generalization preserves all the essential features of the standard complete model space (CMS) BWCC method. This makes it possible to substantially reduce the dimension of the model space employed by keeping only important configurations and thus to minimize the computational cost. We also present the results of a preliminary numerical test using the cc-pVDZ model of the LiH molecule.
ISSN:0026-8976
1362-3028
DOI:10.1080/01449290500102169