期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 4, 期 5, 页码 719-727出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800013z
关键词
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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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