Minimally augmented Karlsruhe basis sets |
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Authors: | Jingjing Zheng Xuefei Xu Donald G Truhlar |
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Institution: | (1) Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA; |
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Abstract: | We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe (these basis sets are designated
as the second-generation default or “def2” basis sets in the Turbomole program). The Karlsruhe basis sets are very appealing because they constitute balanced and economical basis sets of graded
quality from partially polarized double zeta to heavily polarized quadruple zeta for all elements up to radon (Z = 86). The extension consists of adding a minimal set of diffuse functions to a subset of the elements. This yields basis
sets labeled minimally augmented or with “ma” as a prefix. We find that diffuse functions are not quite as important for the
def2 basis sets as they are for Pople basis sets, but they are still necessary for good results on barrier heights and electron
affinities. We provide assessments and validations of this extension for a variety of data sets and representative cases.
We recommend the new ma-TZVP basis set for general-purpose applications of density functional theory. |
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