Use of perturbation methods for the study of configuration interaction effects - IV. Localized SCF orbitals and second-order energy correction

S. Diner, J. P. Malrieu, F. Jordan, P. Claverie

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Localized SCF orbitals are obtained by using the self-energy criteria in the framework of semiempirical methods (Pariser-Parr, Pople-Segal). The delocalisation problem is discussed. These localized orbitals (both occupied and virtual) are used for the calculation of the second-order correlation energy. Qualitative and quantitative features are discussed. The use of localized orbitals allows a deep reduction of the significant terms in the correlation energy.

Original languageEnglish (US)
Pages (from-to)86-97
Number of pages12
JournalTheoretica Chimica Acta
Volume18
Issue number2
DOIs
StatePublished - Jun 1970
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chiropractics

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