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Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

✍ Scribed by F. Grein; T.C. Chang

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
479 KB
Volume
12
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 unti it converges. Computationat examples are given for the atoms He, Li and Be, involving pair excitation, spin-projected HF and alkingbexcitation type wavefvrnctions.

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