Electron density functional method for molecular system calculations
β Scribed by G. V. Gadiyak; Yu. N. Morokov; A. G. Mukhachev; S. V. Chernov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1982
- Tongue
- English
- Weight
- 427 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
The current status of relativistic density functional theory is reviewed. For most applications relevant to chemistry, relativistic corrections to the electron interaction and radiative corrections are not important, and the Ε½ . four-component DiracαKohnαSham model can be viewed as a reference. More
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