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Self consistency in the third order perturbation theory of simple metals

โœ Scribed by R.E. Beissner


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
113 KB
Volume
67
Category
Article
ISSN
0375-9601

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Third-order complete active space self-c
โœ Mark R. Hoffmann ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 711 KB

A state-selective generalized Van Vleck perturbation theory (GVVPT), correct through third order, for the determination of the electronic structure of polyatomic molecules is presented. The method adapts Kirtman's GVVPT for use with complete active space self-consistent field (CASSCF), and orthogona