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Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation
Chen, J; Xie, WY; Li, KH; Zhang, SB; Sun, YY
2020
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Issue1
SubtypeArticle
AbstractWe develop a benchmark system for van der Waals interactions obtained with MP2+Delta 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 pi-pi 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.
DOI10.1088/1674-1056/ab5fbb
WOS KeywordDENSITY-FUNCTIONAL THEORY ; BASIS-SET CONVERGENCE ; TRANSITION ; COMPLEXES
Language英语
WOS Research AreaPhysics
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/28401
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Chen, J,Xie, WY,Li, KH,et al. Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation[J]. CHINESE PHYSICS B,2020(1).
APA Chen, J,Xie, WY,Li, KH,Zhang, SB,&Sun, YY.(2020).Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation.CHINESE PHYSICS B(1).
MLA Chen, J,et al."Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation".CHINESE PHYSICS B .1(2020).
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