ISSN:
1432-2234
Keywords:
Polarization functions, exponent optimization of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00552682
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