论文信息 - Versatile techniques for semigmpirlcal SCF-LCAO calculations including minimization of energy

Versatile techniques for semigmpirlcal SCF-LCAO calculations including minimization of energy

Abstract This paper describes the algorithms used in the GEOMO program (QCPE No. 290) whose purpose is to perform LCAO calculations with any usual semi-empirical formalism (CNDO, INDO, MINDO). The algorithms permit use of any parametrization and allow a direct minimization of energy with respect to selected internal parameters. A unified algorithm to calculate integrals occurring in these calculations and their derivatives with respect to the internuclear distances is developed and extended to d orbitals.

Daniel Rinaldi | D. Rinaldi

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