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    ISSN: 1432-2234
    Keywords: Key words: Polarization functions ; Correlating functions ; Contracted Gaussian-type functions ; First-row atoms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
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