Reformulation of the D3(Becke鈥揓ohnson) Dispersion Correction without Resorting to Higher than C6 Dispersion Coefficients
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- 作者：Heiner Schr枚der ; Anne Creon ; Tobias Schwabe
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2015
- 出版时间：July 14, 2015
- 年：2015
- 卷：11
- 期：7
- 页码：3163-3170
- 全文大小：466K
- ISSN：1549-9626
文摘
A reformulated version of Grimme鈥檚 most recent DFT dispersion correction with Becke鈥揓ohnson damping (DFT-D3(BJ)) is presented, which only depends on C6 dispersion coefficients. The role of the higher order correction terms in the DFT-D3(BJ) model is critically investigated, and a sigmoidal interpolation function for adjusting to different density functional approximations (DFA) is employed alternatively, while keeping finite damping of Becke and Johnson. For the proposed C6-only dispersion correction scheme, only one parameter needs to be fitted per DFA (instead of three for DFT-D3(BJ)). Eight standard DFAs from different classes are parametrized and evaluated. In comparison to DFT-D3(BJ), one of the most accurate corrections up to date, the new correction shows only negligible deviations in accuracy for the huge GMTKN30 benchmark set.