## 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
Relativistic Gaussian basis sets for the elements K – Uuo
✍ Scribed by Knut Faegri Jr
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 107 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Correlation-consistent valence basis sets were developed for the third-row main block Ž . elements K, Ca, GaᎏKr for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree᎐Fo
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
## Abstract Gaussian basis sets, consisting of 15 s‐type, 11 p‐type, and 6 d‐type functions, for the fourth‐row main group elements, In‐Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I~2~ and TeO~2~.