ISSN:
1432-2234
Keywords:
First-order CASSCF
;
Brillouin conditions
;
Renormalization of single excitations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A new efficient first-order CASSCF method (multiconfiguration SCF (self consistent field) in a complete active space) is described. Its main characteristics are (i) use of the generalized Brillouin theorem (Fock-operator method), (ii) renormalization of single excitations, (iii) fast microiterations containing only two-index transformations, i.e. M 3N2 steps. Convergence is generally reached in eight to twelve macroiterations. The method is applied to several examples (LiH, N2, AlO) and compared to other MCSCF (multiconfiguration SCF) methods.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00532127
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