Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Molecular Integrals in the Equation of a Correlated Electronic Wave Function Including Interparticle Distances
Shigeru ObaraKimihiko Hirao
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1993 Volume 66 Issue 11 Pages 3300-3308

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Abstract

An equation has been derived for a correlated electronic wave function satisfying the two-particle correlation cusp condition. Molecular integrals of spatial operators in the equation have been formulated based on the recursive formulations of general molecular integrals given by Honda, Sato, and Obara. An efficient scheme of computing them is proposed by taking advantage of the recursive and translational relations of the integrals.

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© 1993 The Chemical Society of Japan
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