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Multiconfiguration self-consistent field, theory of localized orbitals: Choice of localization potential

✍ Scribed by H. Schlosser

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
320 KB
Volume
23
Category
Article
ISSN
0009-2614

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✦ Synopsis

We investigate the properties of two different choices for localization potentials for the direct construction of localized fixed orbitals by multiconf~u~tjon self-consisteni field theory. The first potential yields maximally screened orbit&s by solution of a complicated orbital equation which depends expiicitly on the complete set of orbit& for the system, and contains both one-and two-center matrix elements. The second localization potential yieids somewhat Iess well screened orbit& by solution of a considerably simpler orbital equation which only c0nra.i.m simple one-center matrix elements.

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