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

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

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
Volume437
Issue number4-6
DOIs
Publication statusPublished - Apr 2 2007

    Fingerprint

ASJC Scopus subject areas

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

Cite this