PNNL

Abstract

Relativistic and nonrelativistic valence triple-zeta basis sets have been optimized at the self-consistent-field (SCF) level with a Gaussian nuclear charge distribution for the 4p, 5p and 6p elements. Two d and one f function were optimized to correlate the valence space, and two f and one g function were optimized to correlate the (n - 1)d shell. In addition, diffuse s and p functions were optimized at the SCF level and diffuse d and f functions were optimized at the multireference configuration interaction level for the negative ion. These basis sets are equivalents of the correlation-consistent basis sets. Prescriptions are given for contracting the basis sets.