1998The Journal of Chemical PhysicsRequires access

Fock-space coupled-cluster method in the intermediate Hamiltonian formulation: Model with singles and doubles

Leszek Meissner

Open publisher page 173 citations

Abstract

The intermediate Hamiltonian technique is applied to reformulate the Fock-space coupled-cluster (FSCC) method with singles and doubles. A version of FSCC designated to direct calculation of excitation energies is considered. The presented scheme offers several advantages over those used so far like simplification of the equations, smooth convergence, and the possibility of one-root calculation. Results of some illustrative numerical examples are also shown where comparison with other methods as well as with the full configuration interaction results is available.

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What this paper is about

The intermediate Hamiltonian technique is applied to reformulate the Fock-space coupled-cluster (FSCC) method with singles and doubles. A version of FSCC designated to direct calculation of excitation energies is considered. The presented scheme offers several advantages over those used so far like simplification of the equations, smooth convergence, and the possibility of one-root calculation. Results of some illustrative numerical examples are also shown where comparison with other methods as well as with the full configuration interaction results is available.

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Available abstract

The intermediate Hamiltonian technique is applied to reformulate the Fock-space coupled-cluster (FSCC) method with singles and doubles. A version of FSCC designated to direct calculation of excitation energies is considered. The presented scheme offers several advantages over those used so far like simplification of the equations, smooth convergence, and the possibility of one-root calculation. Results of some illustrative numerical examples are also shown where comparison with other methods as well as with the full configuration interaction results is available.

Key concepts: Fock space, Hamiltonian (control theory), Coupled cluster, Excitation, Cluster (spacecraft), Space (punctuation), Mathematics, Physics

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