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

✍ Scribed by Nathan E. Schultz; Yan Zhao; Donald G. Truhlar

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 143 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20717

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✦ Synopsis

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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## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr