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… Show more
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