Journal
MOLECULAR PHYSICS
Volume 103, Issue 15-16, Pages 2239-2245Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/01449290500102169
Keywords
multi-reference coupled-cluster method; Hilbert space coupled-cluster method; state-specific methods; size extensivity; many-body perturbation theory; intruder states; Bloch equations; effective Hamiltonian; incomplete model space; general model space; C-conditions
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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.
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