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

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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
Issue number3
Publication statusPublished - 1974


ASJC Scopus subject areas

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

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