ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(6)>> 1149-1159     doi: 10.3866/PKU.WHXB201703291         中文摘要
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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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).

Keywords: Intermolecular Interaction   DFT-D   Spherical atom model for dispersion correction   B972-PFD  
Received: 2017-01-10 Accepted: 2017-03-09 Publication Date (Web): 2017-03-29
Corresponding Authors: WANG Yi-Bo Email:

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

Cite this article: HE Yu, WANG Yi-Bo. B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction[J]. Acta Phys. -Chim. Sin., 2017,33 (6): 1149-1159.    doi: 10.3866/PKU.WHXB201703291

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