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Generalized brillouin theorem multiconfiguration method for excited states

โœ Scribed by T. C. Chang; W. H. E. Schwarz


Publisher
Springer
Year
1977
Tongue
English
Weight
829 KB
Volume
44
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES


Multiconfiguration wavefunctions obtaine
โœ F. Grein; T.C. Chang ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 479 KB

Wave~~ctions which are sing& excited with respect to a given muIti~n~~~ation wa~fnnction in the sense of the pneralized Brillouin theorem are formed and the extended Cl problem is solved by variation or perturbation methods. After that the orbitais are properly contracted and the proess is repeated

Multiconfiguration wavefuntions for the
โœ Charles F. Bender; Thom.H. Dunning Jr.; Henry F. Schaefer III; William A. Goddar ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 848 KB

Ab initio calculations have been carried out for the T(3B,u) and V('BIu) states of ethylene in a planar nuclear conf@ration. A "double-zeta" gaussian basis, augmented by diffuse functions, was used. A wide variety of configuration interaction wavefunctions (including as many as 1605 configurations)