BASIS SET CONTRACTIONS IN HEAVY ELEMENT EFFECTIVE POTENTIAL CALCULATIONS
Creators:Christiansen, P. A.
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Publisher:Ohio State University
New relativistic effective potentials have been generated for the sixth-row main group elements and also for key actinide. Basis sets for use with these potentials differ significantly in terms of contraction schemes from those used in all-electron studies. We will present a particularly simple scheme for dealing with uncontracted primitive gaussian functions that avoids the problems due to the strongly repulsive potential in the region immediately adjacent to the nucleus.
Author Institution: Department of Chemistry, Clarkson University
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