On the use of an interpolation approach for the choice of Gaussian polarization functions

Abstract

In this work, we tested a linear interpolation approach in order to select polarization functions (exponents) to be used with Gaussian basis sets. The Gaussian primitive functions were generated here for Ga to Kr and also for Sc to Cu. The general contraction method was used for the construction of contracted Gaussian basis sets of 6Z and 7Z quality. Polarization functions were added to the contracted bases by explicit optimization and also by interpolation of exponents. The performance of the contracted basis sets, augmented with polarization functions obtained by interpolation, was tested with molecular configurations interaction single and double excitations (CISD) and density functional theory (DFT) calculations for the systems Se, Se2, Se6, Ge2, CrH and FeH. The outcomes obtained in this work with interpolated polarization functions agreed very well with the ones augmented with polarization functions obtained by explicit optimization. The interpolation methodology presented here is useful to generate polarization functions for any Gaussian basis set in different series of atoms of the periodic table.