Excitation energies in density functional theory: Comparison of several methods for the H2O, N2, CO and C2H4 molecules

I. Andrejkovics, Á Nagy

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

Several density functional methods were applied to calculate the first and higher vertical excitation energies of the H2O molecule and the first vertical excitation energies of N2, CO and C2H4 using ground-state local and non-local potentials. From the results we can state that none of these methods leads to better values than Slater's transition state method provided that ground-state exchange-correlation potentials are applied.

Original languageEnglish
Pages (from-to)489-493
Number of pages5
JournalChemical Physics Letters
Volume296
Issue number5-6
DOIs
Publication statusPublished - Nov 13 1998

ASJC Scopus subject areas

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

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