BASIS SET CONTRACTIONS IN HEAVY ELEMENT EFFECTIVE POTENTIAL CALCULATIONS
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Date
1999
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Publisher
Ohio State University
Abstract
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.
Description
Author Institution: Department of Chemistry, Clarkson University