Minimum basis sets of slater-transform–preuss functions for the first row atoms
✍ Scribed by E. Yurtsever
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 285 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Split-valence Gaussian 3-21SP and 4-22SP basis sets are presented for the ground states of the first-row elements of the Periodic Table . The total energies of the atoms calculated with the new basis sets are significantly lower than those obtained with the well-known 3-21G and 4-31G basis sets. Thi
The entire set of methyl anions, XCH,, substituted by first-row substituents, Li, BeH, BH2, CH3, NH2, OH, and F, was examined a t various ab initio levels. Diffuse orbital-augmented basis sets, such as 4-31+G and 6-31+~\*, are needed to describe the energies of these anions adequately. Estimates of
The energetic effects of the addition of diffuse functions to molecules with second-row elements are much less dramatic than those for their first-row counterparts. Although diffuse functions on second-row elements have little effect on the geometries and vibrational frequencies of neutral molecules