Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Nathan E. Schultz, Yan Zhao, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relativistic effects significantly alters the conclusions of the study. We find, contrary to the previous study, that local functionals are more accurate for the excitation energies of 3d transition method cations than hybrid functionals. The most accurate functionals, of the 38 tested, are SLYP, PBE, BP86, PBELYP, and PW91.

Original languageEnglish (US)
Pages (from-to)185-189
Number of pages5
JournalJournal of Computational Chemistry
Volume29
Issue number2
DOIs
StatePublished - Jan 30 2008

Keywords

  • Density functional theory
  • Relativistic effects
  • Transition metals

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