Spin projected extended Hartree‐Fock equations

I. Mayer, J. Ladik, G. Biczó

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Abstract

The (spin projected) extended Hartree‐Fock equations are derived and discussed in the general (“many λi”) case. The derivation is based on the corresponding generalized Brillouin theorem, substituting in its expression the spin projected DODS Slater determinant as a linear combination of determinants. The expressions obtained for the elements of the different matrices εcd (c = a or b, and d = a or b) occurring in the equations are analyzed. The transformation of the equations into the form of a pseudoeigenvalue problem and the LCAO form of the equations are given, too. Finally the relation to the Goddard's GF equations is discussed in detail.

Original languageEnglish
Pages (from-to)583-608
Number of pages26
JournalInternational Journal of Quantum Chemistry
Volume7
Issue number3
DOIs
Publication statusPublished - 1973

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ASJC Scopus subject areas

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

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