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Property-optimized Gaussian basis sets for molecular response calculations

✍ 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

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πŸ“œ SIMILAR VOLUMES


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

Relativistic Gaussian basis sets for mol
✍ Yoshihiro Watanabe; Hiroshi Tatewaki; Toshikatsu Koga; Osamu Matsuoka πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 70 KB

## Abstract Relativistic single‐family 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

Uniform quality gaussian basis sets for
✍ 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

Gaussian basis sets for polarizability c
✍ 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