Citation: HE Yu, WANG Yi-Bo. An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions[J]. Acta Physico-Chimica Sinica, ;2016, 32(11): 2709-2716. doi: 10.3866/PKU.WHXB201609132 shu

An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions

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: 11 July 2016
Revised Date: 12 September 2016

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

Austin-Petersson-Frisch (APF) is a new hybrid density functional method that combines B3PW91 and PBE0. APF-D provides an additional empirical dispersion correction method based on a spherical atom model (SAM), which is different from the Grimme's empirical dispersion correction method. APF-D accurately describes the binding energy and the potential energy surfaces of complexes of noble gas atoms and small hydrocarbon dimers. However, APF-D is not accepted as a standard method to study intermolecular interactions because the results often show a large deviation from the normal range when using the APF-D method to calculate the binding energy of hydrogen bonded complexes, C-H…π and π…π interactions. Our research identified that such a deviation arises from some long-range dispersion that has been double counted by the APF function and the SAM dispersion correction. Therefore, we propose an improved APF-D method, termed APF-D^*. By taking advantage of ζ, which is independent of SAM dispersion, we were able to solve effectively the problem of excessive dispersion compensation in APF-D. By comparing the results from S66 and L7 benchmark sets, we find that APF-D^* greatly improved the precision of calculations over the traditional APF-D method. The overall accuracy of APF-D^* was found to be comparable to or better than current leading DFT methods, such as B3LYP-D3 and ωB97X-D. However, both B3LYP-D3 and ωB97X-D have a much larger computational cost than APF-D^*. We believe that APF-D^* is a better method to calculate of the intermolecular energy of large molecules.
- DFT-D,
- APF functional,
- SAM dispersion correction
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