A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

Takeshi Yamazaki, Yuriko Aoki, Akira Imamura

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.

Original languageEnglish
Pages (from-to)431-438
Number of pages8
JournalChemical Physics Letters
Volume295
Issue number5-6
DOIs
Publication statusPublished - Oct 23 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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