Relaxation of STO-3G and 6-31G* basis set functions in the series of LiF isoelectronic molecules of second row elements
โ Scribed by A. I. Ermakov; V. V. Belousov
- Book ID
- 106427326
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2007
- Tongue
- English
- Weight
- 161 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th
STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as