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J Chem Phys. 2010 Nov 7;133(17):174102. doi: 10.1063/1.3495681.

Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials.

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Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, D-76021 Karlsruhe, Germany.


Segmented contracted basis sets for 4d, 5d, 5s, and 6s elements of split (double zeta) valence to quadruple zeta valence quality optimized for Dirac-Fock effective core potentials (ECPs) are presented. They were obtained from previous bases optimized for Wood-Boring ECPs by comparably small modifications and reoptimizations. Additionally extensions for two-component self-consistent-field treatments accounting for spin-orbit (SO) coupling were designed and optimized. Reliability for chemical applications was assessed by comparing results to those obtained with a very large (19s16p17d7f6g) reference basis for a set of more than 80 representatively chosen 5s-5d compounds. Moreover, the effect of different types of ECPs and that of the SO-coupling at the basis set limit of density functional theory is documented for the above set of molecules extended by 40 5p-6p compounds.


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