Relativistic single-family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms 1H through 80Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere and Gaussian charge distribution are considered and two kinds of basis sets are generated accordingly. The total energy errors are less than 2 mhartree in any atoms. Some of the present basis sets include small variational collapse (or prolapse), but test calculations show that they could be reliably applied to molecular calculations.
All Science Journal Classification (ASJC) codes
- Computational Mathematics