Abstract
Exponent optimization was performed for a single set ofd-type Gaussians on the first row atoms C, N, and O in fifteen small molecules. The hydrogenp-exponents were kept at the fixed value of 1.0. For the underlying valence shell basis sets, Dunning's double zeta basis sets were used. Standard exponents of polarization functions are suggested for the most common valence states of the C, N, and O atoms.
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Urban, M., Kellö, V. & Čársky, P. Polarization functions for gaussian basis sets for the first row atoms. Theoret. Chim. Acta 45, 205–213 (1977). https://doi.org/10.1007/BF02401401
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DOI: https://doi.org/10.1007/BF02401401