Gaussian basis sets for nitrogen; Properties of NH3
β Scribed by Raymond A. Poirier; Roy Kari; Raymond Daudel; Imre G. Csizmadia
- Book ID
- 119116318
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 659 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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
## 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