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

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

doi:10.1063/1.4971853

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

Journal Article · Mon Dec 19 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4971853· OSTI ID:1474133

Mo, Yuxiang ^[1]; Tian, Guocai ^[2]; Car, Roberto ^[3];

^[4]; Scuseria, Gustavo E. ^[5];

^[1]

Temple Univ., Philadelphia, PA (United States)
Temple Univ., Philadelphia, PA (United States); Kunming Univ. of Science and Technology, Kunming (China)
Princeton Univ., Princeton, NJ (United States)
The Univ. of Western Ontario, London, ON (Canada)
Rice Univ., Houston, TX (United States)

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. Here 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.

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Research Organization:: Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-09ER16053; SC0001474

OSTI ID:: 1474133

Alternate ID(s):: OSTI ID: 1336838

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 23; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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