Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (6): 1149-1159.doi: 10.3866/PKU.WHXB201703291

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B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction

Yu HE1,2,Yi-Bo WANG1,2,*()   

  1. 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
  • Received:2017-01-10 Published:2017-05-19
  • Contact: Yi-Bo WANG
  • Supported by:
    The project was supported by the National Natural Science Foundation of China(41165007);Natural Science Foundation of Guizhou Province, China(20082116)


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 ππ 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 words: Intermolecular Interaction, DFT-D, Spherical atom model for dispersion correction, B972-PFD


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