Theoretical Chemistry Accounts

, Volume 128, Issue 3, pp 295–305

Minimally augmented Karlsruhe basis sets

Regular Article

DOI: 10.1007/s00214-010-0846-z

Cite this article as:
Zheng, J., Xu, X. & Truhlar, D.G. Theor Chem Acc (2011) 128: 295. doi:10.1007/s00214-010-0846-z

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.

Keywords

Electronic structureBasis setsDensity functional theoryBond dissociation energiesBarrier heightsElectron affinitiesIonization potentialsNoncovalent interactionsDiffuse functionsMinimally augmented basis setDouble zetaTriple zetaQuadruple zetama-TZVPDBH24/08 databaseS22A database

Supplementary material

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of Chemistry and Supercomputing InstituteUniversity of MinnesotaMinneapolisUSA