Multi-Reference-State Rayleigh-Schrödinger Perturbation Theory

  • Gabriel Hose
Conference paper
Part of the Lecture Notes in Chemistry book series (LNC, volume 52)

Abstract

This article is about Rayleigh-Schrödinger perturbation theory employing reference spaces containing an arbitrary number of Slater determinants. Emphasis is towards flexibility and expansibility of the reference space in order to improve correlationenergy calculations. The problem of intruder states is averted on moving to a non-diagrammatic representation of the perturbation series. This approach is particularly suitable for the evaluation of potenial-energy surfaces where allowance for mixing of electronic configurations is often necessary.

Keywords

Lithium Kelly Kato Bacis 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1989

Authors and Affiliations

  • Gabriel Hose
    • 1
  1. 1.Institut für FestkörperforschungKernforschungsanlage JülichJülichFederal Republic of Germany

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