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Theoretica chimica acta

, Volume 42, Issue 2, pp 181–192 | Cite as

Many body perturbation methods in a discrete orbital basis: Application to CH4 and Ne

  • Sally Prime
  • Michael A. Robb
Article

Abstract

Discrete basis many body perturbation calculations have been performed on Ne and CH4 in a basis which mimics Boys' oscillator orbitals. The L-shell correlation energy obtained for Ne was −0.347 which is to be compared with the best numerical basis many body perturbation result of −0.336 ± 0.01 obtained by Lee, Dutta and Das and the best variational result of −0.322 obtained by Sasaki and Yoshimine. An analysis of 3- and 4-body corrections (pair-pair repulsions) and the effects of many body EPV renormalization for both localized and canonical SCF orbitals is presented.

Key words

Ne CH4 Many body perturbation theory 

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Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Sally Prime
    • 1
  • Michael A. Robb
    • 1
  1. 1.Department of ChemistryQueen Elizabeth CollegeLondonEngland

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