𝔖 Bobbio Scriptorium
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More on basis set quality tests

✍ Scribed by Donald D. Robertson; Vedene H. Smith Jr.; Ajit J. Thakkar

Book ID
104582174
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
354 KB
Volume
32
Category
Article
ISSN
0020-7608

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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

Molecular properties and basis set quali
Molecular properties and basis set quality: An approach based on information theory
✍ G. Maroulis; M. Sana; G. Leroy πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 557 KB

## Abstract Information theory can be used to evaluate the quality of a wave function by considering its ability to give values for some observables as close as possible to the experimental ones. A new method for improving the quality of a wave function is proposed. This paper deals exclusively wit