Spin projected EHF method: Calculations for a four‐electron model system

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The spin projected extended Hartree‐Fock equations for successive optimization of the orbitals are derived for the four‐electron case and applied to butadiene in the PPP approximation. The method shows an excellent convergence and gives 91.4% of the correlation energy for the given model‐Hamiltonian.

Original languageEnglish
Pages (from-to)363-372
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume8
Issue number3
DOIs
Publication statusPublished - 1974

    Fingerprint

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this