Title: Multiconfiguration self-consistent field, theory of localized orbitals: Choice of localization potential
Abstract: We investigate the properties of two different choices for localization potentials for the direct construction of localized fixed orbitals by multiconfiguration self-consistent field theory. The first potential yields maximally screened orbitals by solution of a complicated orbital equation which depends explicitly on the complete set of orbitals for the system, and contains both one-and two-center matrix elements. The second localization potential yields somewhat less well screened orbitals by solution of a considerably simpler orbital equation which only contains simple one-center matrix elements.
Publication Year: 1973
Publication Date: 1973-12-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 10
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