The performance of numerical basis sets in relation to Gaussian basis sets is examined, by studying 20 small sulfur-containing molecules. The results of geometry optimization calculations are reported for each molecule using both density functional and Hartee-Fock methods. In comparison with experim
On the Use of the Minimal STO-3G Basis Set in Calculating The Geometries of Si Compounds
β Scribed by F. F. Roelandt; D. F. van De Vondel; G. P. van Der Kelen
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2010
- Weight
- 156 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0037-9646
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