新密度泛函计算分子间相互作用能的基函数重叠误差BSSE研究

Study on the BSSE of Several New Density Functionals at the Moment of Computing Intermolecular Interaction Energies

使用最近几年发展的Minnesota系列泛函和长程校正泛函、色散校正泛函,采用6-311++g(3d,3p)基组,研究这些新泛函在计算分子间相互作用能时的基函数重叠误差BSSE。结果表明M06-2X,B97-D3,PW6B95-D3,M062X-D3,PBELYP-XDM6泛函的BSSE相对误差η值小于20%;M05-2X,M08-HX,LRC-ωB97X-2(LP),B05-XDM6泛函的BSSE相对误差η值在20%～50%之间;而M11,LRC-ωPBEh,LRC-BNL,ωB97X-D,revPBE-D3,B3LYP-XDM6泛函的BSSE相对误差η大于50%。

BSSE of several newly developed density functionals including the Minnesota-suite functionals, long range corrected functionals and dispersion corrected functionals, has been studied when they are used to compute intermolecular interaction energies. Basis set 6-311 ＋ ＋ g（3d,3p） is chosen, conclusions are ： the relative value of BSSE （TI） is less than 20 % for M06-2X, B97-D3, PW6B95-D3, MO62X-D3 and PBELYP-XDM6; the relative value of BSSE （η） is between the range of 20 % and 50 % for MOS-2X, M08-HX, LRC-ωB97X-2（LP） and BOS- XDM6; and the relative value of BSSE （η） is larger than 50 % for MII, LRC-ωPBEh, LRC-BNL, ωB97X-D, revPBE-D3 and B3 LYP-XDM6.