State-specific coupled cluster-type dressing of multireference singles and doubles configuration interaction matrix

被引:87
作者
Meller, J [1 ]
Malrieu, JP [1 ]
Caballol, R [1 ]
机构
[1] UNIV ROVIRA & VIRGILI, DEPT QUIM, E-43005 TARRAGONA, SPAIN
关键词
D O I
10.1063/1.471220
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using the theory of state-specific self-consistent intermediate Hamiltonians, one proposes a new dressing of a multireference (MR) singles and doubles configuration interaction (CI) Hamiltonian matrix which insures size consistency. The method is based on a coupled cluster (CC) type factorization of the coefficients of the triples and quadruples and can be considered as leading to a dressed CI formulation of a state-specific MRCC method. Preliminary application of the new procedure to the H-4 model and comparison with other MRCC schemes are presented. (C) 1996 American Institute of Physics.
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收藏
页码:4068 / 4076
页数:9
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