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

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journal contribution
posted on 13.05.2008, 00:00 by Frank Jensen
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.