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Similarity-transformed Hamiltonian configuration-interaction

The aim of our similarity-transformed Hamiltonian is to improve the computation of the correlation energy of conventional configuration-interaction (Cl) calculations. In this framework, the conventional wave function is multiplied by the correlation function 14,15,16)... [Pg.10]

Several attempts have been made to remove the pervasive failing of the perturbative CC approximations at large internuclear separations. The representative examples include the externally-corrected SRCC methods (6,10,63-74), the active-space SRCC approaches (14,19, 75-86), the orbital-optimized SRCC methods (39,87,88), and the perturbative CC approaches based on the partitioning of the similarity-transformed Hamiltonian (89,90) (see ref 91 for the original idea). Of all these approaches, the reduced MRCCSD (RMRCCSD) method (68-74), which uses the multi-reference configuration interaction (MRCI) wave Unctions to extract information about triply and quadruply excited clusters, and the active-space CCSDt and CCSDtq methods (19,85,86) and their earlier state-selective (SS) CCSD(T) and CCSD(TQ) analogs (14, 75-84) are particularly promising. The RMRCCSD approach can be used to success-... [Pg.32]


See other pages where Similarity-transformed Hamiltonian configuration-interaction is mentioned: [Pg.45]    [Pg.101]    [Pg.445]    [Pg.107]    [Pg.56]    [Pg.69]    [Pg.505]   


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Configuration Interaction

Configuration interaction Hamiltonian

Configuration interaction similarity-transformed

Configurational interaction

Hamiltonian transformed

Hamiltonian, similarity-transformed

Interaction Hamiltonian

Interaction Hamiltonians

Similarity transformation

Similarity transformed

Similarity transformed Hamiltonians

Transformation interactive

Transformed Hamiltonians

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