文献类型：期刊文献

英文题名：Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods

作者：Su, He[1];Wang, Hui[1];Wang, Hongyan[1];Lu, Yunxiang[2,3];Zhu, Zhengdan[4]

机构：[1]Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 611756, Sichuan, Peoples R China;[2]East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, Shanghai 200237, Peoples R China;[4]Univ Chinese Acad Sci, Chinese Acad Sci, CAS Key Lab Receptor Res, Shanghai Inst Mat Med,Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China

年份：2019

卷号：40

期号：17

起止页码：1643

外文期刊名：JOURNAL OF COMPUTATIONAL CHEMISTRY

收录：;EI(收录号：20191406729354);WOS:【SCI-EXPANDED(收录号:WOS:000467420700004)】；

基金：We acknowledge financial support from the National Natural Science Foundation of China (Grant No. 11404268), The Sichuan Province, Applied Science and Technology Project (Grant No. 2017JY0056).

语种：英文

外文关键词：noncovalent interactions involving pi-system; first-principles; random-phase approximation; potential energy surfaces (PES)

摘要：Efficient approaches with high precision are essential for understanding the formation and stability of noncovalent interaction complexes. Here, 21 noncovalent interaction complexes involving pi-system are selected and grouped in three subsets according to ETS-NOCV method: dispersion-dominated, electrostatic-dominated, and mixed. We mainly focus on examining the performance of random-phase approximation (RPA) on these pi systems. The tested RPA-based method includes standard RPA and its variants including the related single excitations (SEs), renormalized single excitations (rSEs), second-order screened exchange (SOSEX), and the renormalized second-order perturbation theory (rPT2). The routine second-order Moller-Plesset perturbation theory (MP2) and three popular DFT-D functionals (M06-2X-D3, omega B97XD, and PBE-D3(BJ)) are also assessed for comparison. In this work, besides the calculation of interaction energies at Dunning-type aug-cc-pVDZ and aug-cc-pVTZ basis set, we also present a larger database of interaction energies calculated using MP2 and RPA methods with Dunning-type aug-cc-pVQZ basis set. An accurate CCSD(T)/CBS scheme is used to provide benchmark database. In addition to the high-level results, we also provide potential energy surfaces (PES) of different interaction type. Among all the tested methods, MP2 has a satisfactory performance on electrostatic-dominated and mixed-type systems, except for dispersion-dominated systems. DFT-D functionals, especially omega B97XD functional, has a balanced performance across all the tested systems. Importantly, for RPA-based methods, the calculation accuracy can be dramatically improved by taking into account SE or exchange effects, especially in the mixed complexes. We conclude that rPT2 among all the test RPA-based methods gives an overall satisfactory performance across different interaction types. (c) 2019 Wiley Periodicals, Inc.