Relativistic Gaussian basis sets for molecular calculations: Cs–Hg

Relativistic Gaussian basis sets suitable for molecular calculations are presented for the 26 atoms Cs55 through Hg80. This is the second part of our systematic generation of the basis sets, proposed in a previous paper [J. Chem. Phys. 115, 3561 (2001)]. For the 26 atoms, the maximum truncation error in the total energies is 4.97 mhartree and the virial deviations from −1 never exceed 1.2×10−7. A test calculation on the GdF molecule is given.