Benchmarking approximate density functio
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Nathan E. Schultz; Yan Zhao; Donald G. Truhlar
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Article
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2007
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John Wiley and Sons
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English
β 143 KB
## 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 relati