TY - JOUR
T1 - Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
AU - Mo, Yuxiang
AU - Tian, Guocai
AU - Car, Roberto
AU - Staroverov, Viktor N.
AU - Scuseria, Gustavo E.
AU - Tao, Jianmin
N1 - Funding Information:
J.T. thanks John P. Perdew for useful discussions and suggestions. J.T. and Y.M. acknowledge support from the NSF under Grant No. CHE 1640584. J.T. also acknowledges support from Temple University. G.T. was supported by the China Scholarship Council and the National Natural Science Foundation of China under Grant No. 51264021. V.N.S. was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC). The work at Rice University was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Computational and Theoretical Chemistry Program under Award No. DE-FG02-09ER16053. G.E.S. is a Welch Foundation Chair (No. C-0036). Computational support was provided by the HPC of Temple University.
Publisher Copyright:
© 2016 Author(s).
PY - 2016/12/21
Y1 - 2016/12/21
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4971853
DO - 10.1063/1.4971853
M3 - Article
C2 - 28010100
AN - SCOPUS:85006899222
SN - 0021-9606
VL - 145
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 23
M1 - 234306
ER -