Local spins: Improving the treatment for single determinant wave functions

Research output: Contribution to journalArticle

4 Citations (Scopus)


The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

Original languageEnglish
Pages (from-to)172-174
Number of pages3
JournalChemical Physics Letters
Publication statusPublished - Jun 29 2012


ASJC Scopus subject areas

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

Cite this