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Gaussian basis sets for nitrogen; Properties of NH3

✍ 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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πŸ“œ SIMILAR VOLUMES


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✍ Philip A. Christiansen; E.A. McCullough Jr. πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 472 KB

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

Uniform quality gaussian basis sets for
✍ R. A. Poirier; R. Daudel; I. G. Csizmadia πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 657 KB

## Abstract Gradient optimized constrained (2__s__ β‰  2__p__) and unconstrained (2__s__ β‰  2__p__) Gaussian 3G basis sets are reported for the first‐row atoms and ions __X__^__O__^, for __Q__ = βˆ’2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea