Practical AB Initio Methods for Molecular Electronic Structure Studies. III. Molecular Integrals Over Gaussian-Type Functions

  • S. Wilson
Part of the NATO ASI Series book series (ASIC, volume 500)

Abstract

The evaluation of molecular integrals over Gaussian-type functions lies at the heart of practical realization of contemporary quantum chemical theories. The aims of the present article are two-fold. First, to provide an introduction to the problem of molecular integral evaluation for the quantum chemistry package user; to give a elementary, yet fairly thorough, introduction to the steps, both analytical and computational, involved in the evaluation of the simplest of integrals. Second, to provide a brief overview of developments that have taken place in the field of molecular integral evaluation since the 1983 review by Saunders.

Keywords

Recurrence Relation Cholesky Decomposition Multipole Expansion Integral Evaluation Schwartz Inequality 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1997

Authors and Affiliations

  • S. Wilson
    • 1
  1. 1.Rutherford Appleton LaboratoryChiltonEngland

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