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Minimally augmented Karlsruhe basis sets

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.

Autoren:   Jingjing Zheng, Xuefei Xu, Donald G. Truhlar
Journal:   Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
Jahrgang:   2010
DOI:   10.1007/s00214-010-0846-z
Erscheinungsdatum:   30.11.2010
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