The electronic correlation problem and loge localization

Abstract:

The model of complete loge localization is employed here to develop a practical method for handling correlation effects in atomic and molecular many electron systems. Intraloge correlation is dealt with by an independent variational treatment of pair functions which are continuous and vanish outside a given loge. It is shown that in the context of the model it is possible to compute pair correlation energies for localized single and double bonds in molecules by evaluating only modified atomic integrals. We bypass in this manner the evaluation of multicenter integrals necessary in other formalisms. In addition, the corrections to the model are discussed and in particular it is shown that part of the interloge correlation effects are already described by the loge localized wave function. Copyright © 1971 John Wiley & Sons, Inc.

Año de publicación:

1971

Keywords:

Fuente:

scopus