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Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

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Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus, Denmark
Cite this: J. Chem. Theory Comput. 2008, 4, 5, 719–727
Publication Date (Web):April 5, 2008
https://doi.org/10.1021/ct800013z
Copyright © 2008 American Chemical Society
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Abstract

The previously proposed polarization consistent basis sets, optimized for density functional calculations, are evaluated for calculating nuclear magnetic shielding constants. It is shown that the basis set convergence can be improved by adding a single p-type function with a large exponent and allowing for a slight decontraction of the p functions. The resulting pcS-n basis sets should be suitable for calculating nuclear magnetic shielding constants with density functional methods and are shown to perform significantly better than existing alternatives for a comparable computational cost.

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Tables giving exponents and contraction coefficients for the pcS-n and aug-pcS-n basis sets for the elements H−Ar. The information is available free of charge via the Internet at http://pubs.acs.org.

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