期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4775591
关键词
-
资金
- ANR agency under the Project Dinf DFT ANR BLANC [0425]
We analyze the performances of the parameter-free hybrid density functional PBE0-1/3 obtained combining the PBE generalized-gradient functional with a predefined amount of exact exchange of 1/3, as recently discussed by Cortona [J. Chem. Phys. 136, 086101 (2012)]. The numerical results that we have obtained for various properties, such as atomization energies (G2-148 dataset), weak interactions (NCB31 dataset), hydrogen-bond length optimizations, and dissociation energies (HB10 dataset), and vertical excitation energies, show an increased performance of PBE0-1/3 with respect to the widely used PBE0. We therefore propose to use one third as the mixing coefficient for the PBE-based hybrid functional. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4775591]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据