Local spins: An alternative treatment for single determinant wave functions

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The standard formula for the expectation value 〈 over(S, ̂)2 〉 of the total spin operator for single determinant wave functions is transformed to a form in which it appears a physically reasonable sum of atomic and diatomic contributions. The result obtained is much similar to that of previous treatments of local spins, but is free from their difficulty: it does not assign any spins to the atoms in molecules treated by the closed shell RHF method.

Original languageEnglish
Pages (from-to)357-359
Number of pages3
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - Jun 8 2007


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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