Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions

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Abstract

It is discussed how the presence of a pair of weakly interacting similar chromophores in a molecule manifests in the framework of the recent scheme in which the description of individual CIS solutions has been simplified by using the singular value decomposition (SVD) method. The criteria are described which permit one to identify a pair of coupled excitations. It is also discussed that one can recover the individual occupied and virtual orbitals of two similar chromophores contributing to a complex overall excitation.

Original languageEnglish
Pages (from-to)420-425
Number of pages6
JournalChemical Physics Letters
Volume443
Issue number4-6
DOIs
Publication statusPublished - Aug 6 2007

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ASJC Scopus subject areas

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

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