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.
Mo, Yuxiang, et al. "Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes." Journal of Chemical Physics, vol. 145, no. 23, Dec. 2016. https://doi.org/10.1063/1.4971853
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. Journal of Chemical Physics, 145(23). https://doi.org/10.1063/1.4971853
Mo, Yuxiang, Tian, Guocai, Car, Roberto, et al., "Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes," Journal of Chemical Physics 145, no. 23 (2016), https://doi.org/10.1063/1.4971853
@article{osti_1474133,
author = {Mo, Yuxiang and Tian, Guocai and Car, Roberto and Staroverov, Viktor N. and Scuseria, Gustavo E. and Tao, Jianmin},
title = {Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes},
annote = {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},
url = {https://www.osti.gov/biblio/1474133},
journal = {Journal of Chemical Physics},
issn = {ISSN 0021-9606},
number = {23},
volume = {145},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2016},
month = {12}}
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011https://doi.org/10.1098/rsta.2012.0476