articleThe Journal of Physical Chemistry LettersOct 18, 2011HYBRID OA

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

RPRoberto PeveratiDGDonald G. Truhlar

University of Minnesota

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Abstract

The Minnesota family of exchange–correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interactions, and spectroscopy. Here, we generalize the functional form by using range-separated hybrid meta-GGA exchange. We optimize a functional, called M11, with the new form against a broad database of energetic chemical properties and compare its performance to that of several other functionals, including previous Minnesota functionals. We require the percentage of Hartree–Fock exchange to be 100 at large…

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Topics
Keywords
  • Thermochemistry
  • Affinities
  • Hybrid functional
  • Density functional theory
  • Dissociation (chemistry)
  • Range (aeronautics)
  • Excitation
  • Bond-dissociation energy
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