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Theoretical Chemistry Accounts

, Volume 128, Issue 3, pp 295–305 | Cite as

Minimally augmented Karlsruhe basis sets

  • Jingjing Zheng
  • Xuefei Xu
  • Donald G. Truhlar
Regular Article

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 structure Basis sets Density functional theory Bond dissociation energies Barrier heights Electron affinities Ionization potentials Noncovalent interactions Diffuse functions Minimally augmented basis set Double zeta Triple zeta Quadruple zeta ma-TZVP DBH24/08 database S22A database 

Notes

Acknowledgments

This work was supported in part by the U. S. Department of Energy, Office of Basic Energy Sciences, under grant no. DE-FG02-86ER13579 and by the Air Force Office of Scientific Research under grant no. FA9550-08-1-0183.

Supplementary material

214_2010_846_MOESM1_ESM.pdf (97 kb)
(PDF 96 kb)

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

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

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