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

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 effect...

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Bibliographic Details
Published in:Journal of computational chemistry 2008-01, Vol.29 (2), p.185-189
Main Authors: Schultz, Nathan E, Zhao, Yan, Truhlar, Donald G
Format: Article
Language:English
Subjects:
Density
density functional theory
Ions
Metals
Quantum theory
relativistic effects
Studies
transition metals
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Summary: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
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20717