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

Authors

  • Nathan E. Schultz,

    1. Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431
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  • Yan Zhao,

    1. Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431
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  • Donald G. Truhlar

    Corresponding author
    1. Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431
    • Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431
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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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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