The Multiconfiguration Self-Consistent Field Method
The multiconfiguration self-consistent field (MCSCF method), which consists of optimizing both the mixing of several configurations as well as the orbitals of which they are composed, would appear to be a natural extension of the one-configuration SCF method. However, owing to a number of factors the method has not received a great deal of attention until rather recently. First, as recently as a decade ago, SCF wave functions were believed to be “suffiiciently” accurate for most of the interesting properties of a chemical system. Second, the successful implementation of the single configuration SCF method was diffiicult and the implementation of the more complex MCSCF framework proved to be significantly more arduous.
KeywordsWave Function Secular Equation Single Excitation Symmetry Species Charge Transfer Excitation
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- 1.D. R. Hartree, Calculation of Atomic Structure, John Wiley and Sons, New York (1957).Google Scholar
- 6.J. Frenkel, Wave Mechanics, Advanced General Theory, Clarendon Press, Oxford (1934).Google Scholar
- 9.R. K. Nesbet, Adv. Chem. Phys. 9, (1965); 14, 7 (1969).Google Scholar
- 18.C. C. J. Roothaan and P. S. Bagus, Methods Comput. Phys. 2, 47 (1963).Google Scholar
- 23.R. C. Rafenetti and K. Ruedenberg, Int. J. Quantum Chem. 34, 625 (1970).Google Scholar