典型文献
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π,CH/π,and SH/π Non-Bonded Interactions
文献摘要：
Accurate description of poten-tial energy curves driven by non-bonded interactions remains a great challenge for pure density functional approximations(DFAs).It is because the R-6 decay behav-ior of dispersion cannot be intrin-sically captured by the(semi)-local ingredients and the exact-exchange used in the popular hybrid DFAs.Overemphasizing the accuracy on the equilibrium region for the func-tional construction would likely de-teriorate the overall performance on the other regions of potential energy surfaces.In con-sequence,the empirical dispersion correction becomes the standard component in DFAs to treat the non-bonded interactions.In this Letter,we demonstrate that without the use of empirical dispersion correction,doubly hybrid approximations,in particular two recently proposed revXYG3 and XYG7 functionals,hold the promise to have a balanced description of non-bonded interactions on the whole potential energy curves for several prototypes ofπ-π,CH/π,and SH/π interactions.The error of revXYG3 and XYG7 for non-bonded inter-actions is around 0.1 kcal/mol,and their potential energy curves almost coincide with the accurate CCSD(T)/CBS curves.
文献关键词：
中图分类号：
作者姓名：
Shiqian Tan;Yizhen Wang;Igor Ying Zhang;Xin Xu
作者机构：
Collaborative Innovation Center of Chemistry for Energy Materials,Shanghai Key Laboratory of Molec-ular Catalysis and Innovative Materials,MOE Key Laboratory of Computational Physical Sciences,Shanghai Key Laboratory of Bioactive·Small Molecules,Department of Chemistry,Fudan University,Shanghai 200433,China
文献出处：
引用格式：
[1]Shiqian Tan;Yizhen Wang;Igor Ying Zhang;Xin Xu-.Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π,CH/π,and SH/π Non-Bonded Interactions)[J].化学物理学报（英文版）,2022(05):720-726
A类：
xDH,Describing,DFAs,Overemphasizing,teriorate,revXYG3,XYG7
B类：
Assessment,Advanced,B3LYP,Methods,Various,Potential,Energy,Curves,Driven,by,CH,SH,Non,Bonded,Interactions,Accurate,description,energy,curves,driven,bonded,interactions,remains,great,challenge,pure,density,approximations,It,because,decay,behav,dispersion,cannot,intrin,sically,captured,semi,local,ingredients,exact,exchange,used,popular,hybrid,accuracy,equilibrium,construction,would,likely,overall,performance,other,regions,potential,surfaces,sequence,empirical,correction,becomes,standard,component,treat,this,Letter,we,demonstrate,that,without,doubly,particular,two,recently,proposed,functionals,hold,promise,have,balanced,whole,several,prototypes,error,around,kcal,their,almost,coincide,accurate,CCSD,CBS
AB值：
0.523692
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