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Generalized brillouin theorem for multiconfigurational SCF theories

✍ Scribed by Bernard Levy; Gaston Berthier

Publisher
John Wiley and Sons
Year
1968
Tongue
English
Weight
590 KB
Volume
2
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Multiconfiguration wavefunctions obtaine
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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

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## Abstract The perturbation theory based on the paired excitation multiconfiguration self‐consistent field approach of Clementi and Veillard is considered. The coupled first‐order perturbed orbital equations are analysed and an appropriate computational scheme for their solution is discussed. The

A general multiconfiguration paired exci
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✍ RamΓ³n CarbΓ³; Juan A. HernΓ‘ndez πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 583 KB

A multiconfigurational paired excitation SCF (hK PE SCF) framework is described, in an attempt to generalize VeiIIrrrd and Clementl's MC SCF theory. It is shown that a MC PE wavefunction can give a set of diagonal Fock operators entering the variational Euler equations and, as a consequence, a recen