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

Author(s): Mo, Yuxiang; Tian, Guocai; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; et al

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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.
Publication Date: 21-Dec-2016
Electronic Publication Date: 19-Dec-2016
Citation: Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., Tao, Jianmin. (2016). Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. The Journal of Chemical Physics, 145 (23), 234306 - 234306. doi:10.1063/1.4971853
DOI: doi:10.1063/1.4971853
ISSN: 0021-9606
EISSN: 1089-7690
Pages: 234306-1 - 234306-9
Type of Material: Journal Article
Journal/Proceeding Title: The Journal of Chemical Physics
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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