Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation
文献类型：期刊论文
| 作者 | Chen, J; Xie, WY; Li, KH; Zhang, SB; Sun, YY |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2020 |
| 期号 | 1 |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/ab5fbb |
| 文献子类 | Article |
| 英文摘要 | We 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. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; BASIS-SET CONVERGENCE ; TRANSITION ; COMPLEXES |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://ir.sic.ac.cn/handle/331005/28401]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：上海硅酸盐研究所
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