A mixed basis set of slater and gaussian functions for molecular calculations
β Scribed by Renato Colle; Alessandro Fortunelli; Oriano Salvetti
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 519 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract Comparison of the molecular __Q__βoptimized and molecular gradient optimized carbon basis sets for CH**4** showed that molecular __Q__ optimization is an excellent substitute to the more expensive molecular gradient optimization. The parameter __Q__ of the __Q__ optimization is related
Recently, segmented all-electron contracted double zeta valence plus polarization function (DZP) basis sets for the Pt element were constructed to be used in conjunction with the non-relativistic and Douglas-Kroll-Hess Hamiltonians. In this work, with the purpose of having a better description of el