Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+?CCSD(T) calculation  

作　　者：Jie Chen Weiyu Xie Kaihang Li Shengbai Zhang Yi-Yang Sun 陈劼;谢炜宇;李开航;张绳百;孙宜阳(Department of Physics,Xiamen University,Xiamen 361005,China;State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 201899,China;Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621999,China;Department of Physics,Applied Physics,and Astronomy,Rensselaer Polytechnic Institute,Troy,New York 12180,USA)

机构地区：[1]Department of Physics,Xiamen University,Xiamen 361005,China [2]State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 201899,China [3]Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621999,China [4]Department of Physics,Applied Physics,and Astronomy,Rensselaer Polytechnic Institute,Troy,New York 12180,USA

出　　处：《Chinese Physics B》2020年第1期212-217,共6页中国物理B（英文版）

基　　金：supported by US National Science Foundation under Grant No. DMREF-1627028

摘　　要：We develop a benchmark system for van der Waals interactions obtained with MP2+△CCSD(T)method at complete basis set limit.With this benchmark,we examine the widely used PBE+D3 method and recently developed SCAN+rVV10 method for density functional theory calculations.Our benchmark is based on two molecules:glycine(or Gly,an amino acid)and uracil(or U,an RNA base).We consider six dimer configurations of the two monomers and their potential energy surfaces as a function of relative distance and rotation angle.The Gly-Gly,Gly-U,and U-U pairs represent London dispersion,hydrogen bonding,andπ–πstacking interactions,respectively.Our results show that both PBE+D3 and SCAN+rVV10 methods can yield accuracy better than 1 kcal/mol,except for the cases when the distance between the two monomers is significantly smaller than the equilibrium distance.In such a case,neither of these methods can yield uniformly accurate results for all the configurations.In addition,it is found that the SCAN and SCAN+rVV10 methods can reproduce some subtle features in a rotational potential energy curve,while the PBE,PBE+D3,and the local density approximation fail.We develop a benchmark system for van der Waals interactions obtained with MP2+?CCSD(T) method at complete basis set limit. With this benchmark, we examine the widely used PBE+D3 method and recently developed SCAN+rVV10 method for density functional theory calculations. Our benchmark is based on two molecules: glycine(or Gly, an amino acid) and uracil(or U, an RNA base). We consider six dimer configurations of the two monomers and their potential energy surfaces as a function of relative distance and rotation angle. The Gly-Gly, Gly-U, and U-U pairs represent London dispersion, hydrogen bonding, and π –π stacking interactions, respectively. Our results show that both PBE+D3 and SCAN+rVV10 methods can yield accuracy better than 1 kcal/mol, except for the cases when the distance between the two monomers is significantly smaller than the equilibrium distance. In such a case, neither of these methods can yield uniformly accurate results for all the configurations. In addition, it is found that the SCAN and SCAN+rVV10 methods can reproduce some subtle features in a rotational potential energy curve, while the PBE, PBE+D3, and the local density approximation fail.

关 键 词：van der Waals force meta-GGA density functional theory CCSD(T) 

分 类 号：O641.3[理学—物理化学]