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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

✍ Scribed by Calaminici, Patrizia; Janetzko, Florian; Köster, Andreas M.; Mejia-Olvera, Roberto; Zuniga-Gutierrez, Bernardo


Book ID
120186395
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
573 KB
Volume
126
Category
Article
ISSN
0021-9606

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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 relati