Universal basis sets in molecular calculations
β 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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π SIMILAR VOLUMES
## Abstract Relativistic singleβfamily 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
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
## 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 soβcalled polarized basis sets without any major deterioration of the computed data for molecular dipole moments,
A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the Ε½ . LCAO coefficients versus the ln β£ of the respective primitives can provide simple guidelines to establish the range over which the basis set should be develop
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