Excitation energies in density functional theory: An evaluation and a diagnostic test
โ Scribed by Peach, Michael J. G.; Benfield, Peter; Helgaker, Trygve; Tozer, David J.
- Book ID
- 111972506
- Publisher
- American Institute of Physics
- Year
- 2008
- Tongue
- English
- Weight
- 527 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0021-9606
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๐ SIMILAR VOLUMES
## 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
## 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
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