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Universal basis sets in molecular calculations

✍ Scribed by Stephen Wilson; David M. Silver


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
209 KB
Volume
63
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


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

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

Reduced-size polarized basis sets for ca
✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 105 KB πŸ‘ 1 views

## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments,

Basis set modeling for molecular calcula
✍ Giordan, Marcelo; Custodio, RogοΏ½rio πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 187 KB πŸ‘ 1 views

A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the Ž . LCAO coefficients versus the ln ␣ of the respective primitives can provide simple guidelines to establish the range over which the basis set should be develop

Universal Gaussian basis set for relativ
✍ G.L. Malli; A.B.F. Da Silva; Yasuyuki Ishikawa πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 323 KB

A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr