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Minimally augmented Karlsruhe basis sets

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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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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.

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Authors and Affiliations

  1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN, 55455-0431, USA

    Jingjing Zheng, Xuefei Xu & Donald G. Truhlar

Authors
  1. Jingjing Zheng
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  2. Xuefei Xu
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  3. Donald G. Truhlar
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Corresponding author

Correspondence to Donald G. Truhlar.

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Appendix

Appendix

Table 10 shows errors in the DBH24/08 barrier heights for three density functionals with two different schemes for extending the basis sets; the errors are nearly the same when the basis is extended by a geometric series in the exponential parameters or by the simpler scheme of a factor of 3. These and other less systematic considerations led us to conclude that the simple scheme of dividing by 3 is adequate for most purposes, and we therefore adopted that scheme for our standard definition of the augmented def2 basis sets.

Table 10 Mean signed unsigned errors in barrier heights (kcal/mol) using two different schemes for augmentation
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Zheng, J., Xu, X. & Truhlar, D.G. Minimally augmented Karlsruhe basis sets. Theor Chem Acc 128, 295–305 (2011). https://doi.org/10.1007/s00214-010-0846-z

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