Minimally augmented Karlsruhe basis sets

Jingjing Zheng, Xuefei Xu, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

263 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)295-305
Number of pages11
JournalTheoretical Chemistry Accounts
Volume128
Issue number3
DOIs
StatePublished - Jan 1 2011

Keywords

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

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