Citation: HE Yu, WANG Yi-Bo. B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction[J]. Acta Physico-Chimica Sinica, ;2017, 33(6): 1149-1159. doi: 10.3866/PKU.WHXB201703291 shu

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

HE Yu ^1,2, ,
WANG Yi-Bo ^1,2

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

Received Date: 10 January 2017
Revised Date: 9 March 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (41165007) and 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 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).
- Intermolecular Interaction,
- DFT-D,
- Spherical atom model for dispersion correction,
- B972-PFD
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