Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

Yuxiang Mo, Guocai Tian, Roberto Car, Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, 10 hydrogen-bonded molecular complexes, and 22 atomic excitation energies. Our calculations show that the Tao-Mo functional can achieve high accuracy for most properties considered, relative to the local spin-density approximation, Perdew-Burke-Ernzerhof, and Tao-Perdew-Staroverov-Scuseria functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bond dissociation energies and bond lengths, and atomic excitation energies.

Original languageEnglish (US)
Article number234306
JournalJournal of Chemical Physics
Volume145
Issue number23
DOIs
StatePublished - Dec 21 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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