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A comparison of lobe and cartesian gaussian basis sets for molecular calculations

✍ Scribed by R. D. Brown; F. R. Burden; B. T. Hart

Publisher
Springer
Year
1972
Tongue
English
Weight
304 KB
Volume
25
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Uniform quality gaussian basis sets for
Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets
✍ 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

Uniform quality gaussian basis sets for
Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4
✍ Raymond A. Poirier; Raymond Daudel; Imre G. Csizmadia πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 336 KB

## Abstract Comparison of the molecular __Q__‐optimized 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