Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atoms and diatomic molecules are presented. In the case of atoms, explicit kinetic-and exchange-energy functionals for first-and second-row atoms at the HartreeαFock level are constructed. The emphasis
A Systematic Application of Density Functional Theory to Some Carbon-Containing Molecules and Their Anions
β Scribed by Brown, Shawn T.; Rienstra-Kiracofe, Jonathan C.; Schaefer, Henry F.
- Book ID
- 118116085
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 153 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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