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Hartree–Fock MO – LCAO equations with charge‐dependent atomic integrals
Author(s) -
Karlsson Göran
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.560040306
Subject(s) - linear combination of atomic orbitals , atomic orbital , hartree–fock method , chemistry , charge (physics) , matrix (chemical analysis) , atomic physics , physics , quantum mechanics , computational chemistry , electron , chromatography
The Hartree–Fock equations are derived in the MO ‐ LCAO approximation for the case when the integrals (except overlap integrals) over the atomic orbitals are charge‐dependent. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations which are too complicated for the simple model under consideration. The approach is applied to the VESCF method in the PPP scheme.