## 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
Property-optimized Gaussian basis sets for molecular response calculations
β Scribed by Rappoport, Dmitrij; Furche, Filipp
- Book ID
- 111669978
- Publisher
- American Institute of Physics
- Year
- 2010
- Tongue
- English
- Weight
- 408 KB
- Volume
- 133
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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
## 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
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