Proynov Emil, Liu Fenglai, Gan Zhengting, Wang Matthew, Kong Jing
Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA.
Department of Chemical and Biological Engineering, University at Buffalo, Buffalo, New York 14260, USA.
J Chem Phys. 2015 Aug 28;143(8):084125. doi: 10.1063/1.4929581.
We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C9 dispersion coefficients is done in a non-empirical fashion. The obtained C9 values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C9 values for a series of benzene trimers and find a good agreement with high-level ab initio values reported recently in the literature. For the question of damping of the three-body dispersion at short distances, we propose two damping schemes and optimize them based on the benzene trimers data, and the fitted analytic potentials of He3 and Ar3 trimers fitted to the results of high-level wavefunction theories available from the literature. Both damping schemes respond well to the optimization of two parameters.
我们使用唐-卡尔普拉斯形式主义与贝克和约翰逊的交换偶极矩模型相结合的方法来实现并计算密度泛函非加和三体色散相互作用。C9色散系数的计算以非经验方式进行。一系列惰性原子三聚体的C9值与文献中的高精度值吻合良好。我们还计算了一系列苯三聚体的C9值，发现与文献中最近报道的高水平从头算值吻合良好。对于短距离下三体色散的阻尼问题，我们提出了两种阻尼方案，并基于苯三聚体数据对其进行优化，以及根据文献中可得的高水平波函数理论结果对He3和Ar3三聚体的拟合解析势进行优化。两种阻尼方案对两个参数的优化都有良好响应。
