, Volume 108, Issue 6, pp 335-340

Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p , 5p and 6p elements

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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.