✦ LIBER ✦

Hartree–Fock MO–LCAO equations with charge-dependent atomic integrals

✍ Scribed by Göran Karlsson

Book ID: 104577739
Publisher: John Wiley and Sons
Year: 1970
Tongue: English
Weight: 246 KB
Volume: 4
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560040306

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✦ Synopsis

Abstract

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.

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