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Acta Phys. -Chim. Sin.  2017, Vol. 33 Issue (6): 1149-1159    DOI: 10.3866/PKU.WHXB201703291
Article     
B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction
HE Yu1,2, WANG Yi-Bo1,2
1 Key Laboratory of High Performance Computational Chemistry, Guiyang 550025, P. R. China;
2 Network and Information Center of Guizhou University, Guiyang 550025, P. R. China
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Abstract  

A novel DFT-D method, B972-PFD, has been found by combining the B972 hybrid density functional with the empirical dispersion correction based on the spherical atom model (SAM). The performance of the B972-PFD method is assessed on the S66, S66x8, and S22 standard data sets, atmospheric hydrogen-bonded clusters, the Adenine-Thymine π…π stacked, Watson-Crick hydrogen-bonded complexes, and the methane to (H2O)20 water cluster. The benchmark results of the S66 test set show that B972-PFD and three recently developed density functionals, ωB97X-V, B97M-V, and ωB97M-V developed by the Head-Gordon group, are at the same level of accuracy, and have an root-mean-square deviation (RMSD) of binding energies less than 1 kJ·mol-1 relative to the CCSD(T)/CBS gold standard. The B972-PFD method also showed excellent accuracy in other data set tests. The basis set effect of the B972-PFD method has been benchmarked, and we recommend that the favorable price/performance ratios basis set is Pople's 6-311++G(2d,p).



Key wordsIntermolecular Interaction      DFT-D      Spherical atom model for dispersion correction      B972-PFD     
Received: 10 January 2017      Published: 29 March 2017
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (41165007) and Natural Science Foundation of Guizhou Province, China (20082116).

Corresponding Authors: WANG Yi-Bo     E-mail: ybw@gzu.edu.cn
Cite this article:

HE Yu, WANG Yi-Bo. B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction. Acta Phys. -Chim. Sin., 2017, 33(6): 1149-1159.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201703291     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2017/V33/I6/1149

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