Optimization of Gaussian basis sets for density-functional calculations
β Scribed by Porezag, Dirk; Pederson, Mark R.
- Book ID
- 120592949
- Publisher
- The American Physical Society
- Year
- 1999
- Tongue
- English
- Weight
- 139 KB
- Volume
- 60
- Category
- Article
- ISSN
- 1050-2947
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π SIMILAR VOLUMES
## Abstract Optimized contracted Gaussian basis sets of doubleβzeta valence polarized (DZVP) quality for firstβrow transition metals are presented. The DZVP functions were optimized using the PWP86 generalized gradient approximation (GGA) functional and the B3LYP hybrid functional. For a careful an
A simple set of rules for choosing gaussian basis sets for molecular pola+ability calculations is proposed. The rules have been applied in coupled Hartree-Fock calculations on several frrst row diatomics and have been found to give polarizabilities accurate to within 2%. Because of their simolicitv