Original scientific paper

Handling Overlap as a Perturbation

István Mayer ; Central Research Institute for Chemistry of the Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 17, Hungary
Péter R. Surján ; Laboratory for Theoretical Chemistry, Eötvös University, H-1518 Budapest 112, P.O. Box 32, Hungary

Abstract

The off-diagonal part of the overlap matrix (appearing in the right hand side of a secular equation written down in a non-orthogonal metric) is handled as a perturbation. As this perturbation is energy- and state-dependent, one has to use the nonlinear Rayleigh-Schrödinger perturbation theory. The state-dependence of the perturbation causes the theory to be also non-Her- mitian.

Keywords

Hrčak ID:

137102

URI

https://hrcak.srce.hr/137102

Publication date:

1.6.1993.

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