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

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.
Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [5] ; ORCiD logo [1]
  1. Temple Univ., Philadelphia, PA (United States)
  2. Temple Univ., Philadelphia, PA (United States); Kunming Univ. of Science and Technology, Kunming (China)
  3. Princeton Univ., Princeton, NJ (United States)
  4. The Univ. of Western Ontario, London, ON (Canada)
  5. Rice Univ., Houston, TX (United States)
Publication Date:
Grant/Contract Number:
FG02-09ER16053; SC0001474
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Temple Univ., Philadelphia, PA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1474133
Alternate Identifier(s):
OSTI ID: 1336838

Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. United States: N. p., Web. doi:10.1063/1.4971853.
Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., & Tao, Jianmin. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. United States. doi:10.1063/1.4971853.
Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. 2016. "Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes". United States. doi:10.1063/1.4971853. https://www.osti.gov/servlets/purl/1474133.
@article{osti_1474133,
title = {Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes},
author = {Mo, Yuxiang and Tian, Guocai and Car, Roberto and Staroverov, Viktor N. and Scuseria, Gustavo E. and Tao, Jianmin},
abstractNote = {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.},
doi = {10.1063/1.4971853},
journal = {Journal of Chemical Physics},
number = 23,
volume = 145,
place = {United States},
year = {2016},
month = {12}
}

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