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Gaussian overlap approximation in the projected Hartree–Fock method
Author(s) -
Van Leuven P.
Publication year - 1970
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040403
Subject(s) - hartree–fock method , gaussian , work (physics) , wave function , energy (signal processing) , matrix (chemical analysis) , physics , quantum mechanics , statistical physics , chemistry , chromatography
A method for the approximate calculation of matrix elements with respect to projected Hartree–Fock wave functions is proposed. The method is tested on some calculations in the many‐parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.