Møller–Plesset perturbational self-consistent field theory

The theory of Møller–Plesset Goldstone Perturbational Self-consistent Field or briefly MPGHF will be presented in this paper. MPGHF method is a procedure in which different orders of perturbation energies are taken into account for obtaining formula of Fock operator, and resume rather than ordinary...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2004-09, Vol.684 (1), p.15-20
Main Authors: Pakiari, A.H., Mohajeri, A.
Format: Article
Language:English
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Møller–Plesset Goldstone perturbational self-consistent field theory
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Summary:The theory of Møller–Plesset Goldstone Perturbational Self-consistent Field or briefly MPGHF will be presented in this paper. MPGHF method is a procedure in which different orders of perturbation energies are taken into account for obtaining formula of Fock operator, and resume rather than ordinary procedure of SCF to obtain the total energy. This type of energy contains appropriate correlation contribution according to the Møller–Pesset perturbation theory and using Goldstone diagram approach. Since this procedure is variational, therefore it will correct MP approaches for lacking of variance. This approach will also ease the theory of configuration interaction (CI) by looking the problem in a single particle approach. A test of theory and programming has been carried out for some atoms and molecules in this research.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2004.06.032