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An examination of the Brueckner condition for the selection of molecular orbitals in correlated wavefunctions

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
45
Issue
3
Identifiers
DOI: 10.1016/0009-2614(77)80065-1

Abstract

Abstract The Brueckner condition is analyzed as an approximation to the condition of stability of the total energy with respect to variations in the orbitals. The recently introduced method of self-consistent electron pairs is used to find Brueckner orbitals and it is shown that the Brueckner condition can give a slightly higher energy wavefunction than with Hartree—Fock orbitals, while a slightly lower energy result is obtained when singly substituted configurations are important.

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