Development of basis sets for molecular calculations. Comparison of tetrahedral gaussian lobe functions and cartesian gaussian basis sets
β Scribed by Dale Spangler; Ralph E. Christoffersen
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 365 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0020-7608
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## Abstract Gradient optimized constrained (2__s__ β 2__p__) and unconstrained (2__s__ β 2__p__) Gaussian 3G basis sets are reported for the firstβrow atoms and ions __X__^__O__^, for __Q__ = β2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea
## Abstract Relativistic singleβfamily exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms ~1~H through ~80~Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere a