物理化学学报2017，Vol.33Issue(6)：1149-1159,11.DOI:10.3866/PKU.WHXB201703291
B972-PFD:一种高精度的色散校正密度泛函方法
B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction
摘要
Abstract
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).关键词
分子间相互作用/密度泛函色散校正/球原子色散模型/B972-PFDKey words
Intermolecular Interaction/DFT-D/Spherical atom model for dispersion correction/B972-PFD分类
化学化工引用本文复制引用
何禹,王一波..B972-PFD:一种高精度的色散校正密度泛函方法[J].物理化学学报,2017,33(6):1149-1159,11.基金项目
The project was supported by the National Natural Science Foundation of China (41165007) and Natural Science Foundation of Guizhou Province,China (20082116).国家自然科学基金(41165007)和贵州省自然科学基金(20082116)资助项目 （41165007）
