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

✍ Scribed by Clifford E. Dykstra

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 353 KB
Volume: 45
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80065-1

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✦ Synopsis

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

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