Contracted polarization functions for the atoms magnesium through argon

Abstract

Contracted Gaussian-type function (GTF) sets are developed for polarization functions of the atoms from magnesium to argon. A segmented contraction scheme is used for its compactness and computational efficiency. The contraction coefficients and orbital exponents are determined to minimize the difference from accurate atomic natural orbitals in polarization space. The present polarization functions yield greater than 99.5% of atomic correlation energies predicted by accurate natural orbitals of the same size. Molecular tests of the polarization functions are performed for the P 2 and Si 2 molecules at self-consistent field (SCF) and single and double excitation configuration interaction (SDCI) levels. The present polarization function sets are shown to be superior to both averaged atomic natural orbital (ANO) and Dunning et al.'s correlation consistent sets.