Method for evaluation of density functional integrals in molecular calculations
โ Scribed by Qiuping Bian; James D. Talman
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 233 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
The differences in the conformational energies for the gauche (G) and trans (T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with ge ometry optimization using different sets of calculation pa
The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield resu