Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions

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The presentation of the wave function corresponding to an individual CIS solution can be dramatically simplified by using the singular value decomposition method: after transformation it contains no more than min(nocc, nvirt) excitations, and is dominated by one or a few ones. This should facilitate the interpretations and finding connections with the experimental spectra.

Original languageEnglish
Pages (from-to)284-286
Number of pages3
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - Apr 2 2007


ASJC Scopus subject areas

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

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