The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
โ Scribed by Versluis, Louis; Ziegler, Tom
- Book ID
- 120333113
- Publisher
- American Institute of Physics
- Year
- 1988
- Tongue
- English
- Weight
- 813 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.454603
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๐ SIMILAR VOLUMES
The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat
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