Key words: Polarization functions
Contracted Gaussian-type functions
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract. Contracted Gaussian-type function sets are proposed for polarization functions of the atoms helium through neon, with the exception of lithium. A segmented contraction scheme is used for its compactness and computational efficiency. The contraction coefficients and orbital exponents are fully optimized to minimize the difference from accurate atomic natural orbitals. The present polarization functions yield more than 99% of atomic correlation energies predicted by accurate natural orbitals of the same size.
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