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
The optimization of MCSCF functions by application of the generalized brillouin theorem: The LiH2potential energy surface
β Scribed by Paul J. A. Ruttink; Joop H. Lenthe
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 540 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1432-2234
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