Generalized brillouin theorem multiconfiguration method for excited states
โ 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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๐ SIMILAR VOLUMES
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
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)