Direct minimization of the energy functional in LCAO-MO density matrix formalism I. Closed and open shell systems |
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Authors: | Pro. Stefano Polezzo |
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Affiliation: | 1. Centro del C.N.R. “Relazioni fra struttura e reattività chimica”, Milano, Italy 2. Istituto di Chimica Fisica dell' Università, Via Golgi 19, I-20133, Milano, Italy
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Abstract: | A direct method of minimization of the energy expression for closed and open shell systems in LCAO-MO density matrix formalism is presented. The method makes use of a unitary transformation acting directly on the density matrices. Expressions of the gradient and second energy derivatives are worked out. Some preliminary calculations to test the rate of minimization using a variable metric method have been made on H2S and SO molecules and have given satisfactory results.[/p] |
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