Revised M06-L Functional
作者单位：School of Chemistry and Molecular EngineeringState Key Laboratory of Precision SpectroscopyEast China Normal University Department of ChemistryChemical Theory CenterNanoporous Materials Genome Centerand Minnesota Supercomputing InstituteUniversity of Minnesota NYU-ECNU Center for Computational Chemistry at NYU Shanghai
会议名称：《第十五届全国化学动力学会议》
会议日期：2017年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
关 键 词：DFT local functional M06-L barrier height noncovalent interactions chemical energies
摘 要：M06-L has proven to be one of the most accurate local functionals currently available,but it has room for improvement with regard to numerical stability and overall *** we present a revised M06-L functional,named revM06-L,which gives both smoother potential energy curves and improved overall accuracy,especially for chemical reaction barrier heights,noncovalent interactions,and solid-state *** obtained the revM06-L functional by optimizing against a larger database than had been used for M06-L and by using smoothness *** mean unsigned error（MUE） of revM06-L on 422 chemical energies is 3.07 kcal/mol,which is improved from 3.57 kcal/mol calculated by *** MUE of revM06-L for the chemical reaction barrier height database（BH76） is 1.98 kcal/mol,which is improved by more than a factor of 2 with respect to the M06-L *** revM06-L functional gives the best result among local functionals tested for the noncovalent interaction database（NC51）,with an MUE of only 0.36 kcal/mol,and the MUE of revM06-L for the solid-state lattice constant database（LC17） is about half of that for *** revM06-L functional also predicts more accurate results than M06-L in 6 out of 7 diversified test sets not used for *** conclude that the revM06-L functional is well suited for a broad range of applications in chemistry and condensed matter physics.