An efficient first-order CASSCF method based on the renormalized Fock-operator technique |
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Authors: | U Meier V Staemmler |
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Institution: | (1) Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-4630 Bochum, Germany |
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Abstract: | 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. |
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Keywords: | First-order CASSCF Brillouin conditions Renormalization of single excitations |
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