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Principles for a direct SCF approach to LICAO – MO ab ‐ initio calculations

1982; Wiley; Volume: 3; Issue: 3 Linguagem: Inglês

10.1002/jcc.540030314

1096-987X

Jan Almløf, Knut Fægri, Knut Korsell,

Lanthanide and Transition Metal Complexes

Abstract The principles and structure of an LCAO ‐ MO ab ‐ initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and discussed. This approach—termed “direct SCF ”—is found to be particularly efficient for calculations on very large systems, and also for calcuations on small and medium‐sized molecules with modern minicomputers. The time requirements for a number of sample calculations are listed, and the distribution of two‐electron integrals according to magnitude is investigated for model systems.