A usual procedure to get a large fraction of the correlation energy consists in the evaluation of the second order perturbation contribution to the electronic energy by utilizing as zeroth order state a moderate size CI wave function (CIPSI algorithm). A scheme of calculation based on a hole‐particle formulation of the Hamiltonian, leading to a diagrammatic pattern quite similar to the one used for the one‐determinant case, is proposed and discussed.

Second order perturbation correction to CI energies by use of diagrammatic techniques: an improvement to the CIPSI algorithm

CIMIRAGLIA, Renzo
1985

Abstract

A usual procedure to get a large fraction of the correlation energy consists in the evaluation of the second order perturbation contribution to the electronic energy by utilizing as zeroth order state a moderate size CI wave function (CIPSI algorithm). A scheme of calculation based on a hole‐particle formulation of the Hamiltonian, leading to a diagrammatic pattern quite similar to the one used for the one‐determinant case, is proposed and discussed.
1985
Cimiraglia, Renzo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1808730
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