Mo Yuxiang, Tian Guocai, Car Roberto, Staroverov Viktor N, Scuseria Gustavo E, Tao Jianmin
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2016 Dec 21;145(23):234306. doi: 10.1063/1.4971853.
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.
最近，陶和莫基于一个模型交换关联空穴导出了一种元广义梯度近似泛函。在这项工作中，使用6-311++G(3df,3pd)基组在标准测试集上评估了该泛函的性能。这些测试集包括223个G3/99生成焓、99个原子化能、76个势垒高度、58个电子亲和能、8个质子亲和能、96个键长、82个简谐振动频率、10个氢键分子复合物以及22个原子激发能。我们的计算表明，相对于局域自旋密度近似、佩德韦-伯克-恩泽霍夫泛函以及陶-佩德韦-斯塔罗沃罗夫-斯库塞里亚泛函，陶-莫泛函对于所考虑的大多数性质都能达到高精度。特别是，它在质子亲和能、简谐振动频率、氢键解离能和键长以及原子激发能方面给出了最佳精度。
