Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

被引:92
|
作者
Rezac, Jan [1 ]
Huang, Yuanhang [2 ]
Hobza, Pavel [1 ,3 ]
Beran, Gregory J. O. [2 ]
机构
[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague, Czech Republic
[2] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA
[3] Palacky Univ, Dept Phys Chem, Reg Ctr Adv Technol & Mat, Olomouc 77146, Czech Republic
基金
美国国家科学基金会;
关键词
DENSITY-FUNCTIONAL THEORY; PLESSET PERTURBATION-THEORY; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; BODY DISPERSION INTERACTIONS; DER-WAALS INTERACTIONS; INTERACTION ENERGIES; NONCOVALENT INTERACTION; LATTICE ENERGIES; ACCURATE;
D O I
10.1021/acs.jctc.5b00281
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Many-body noncovalent interactions are increasingly important in large and/or condensed-phase systems, but the current understanding of how well various models predict these interactions is limited. Here, benchmark complete-basis set coupled cluster singles, doubles, and perturbative triples (CCSD(T)) calculations have been performed to generate a new test set for three-body intermolecular interactions. This "3B-69" benchmark set includes three-body interaction energies for 69 total trimer structures, consisting of three structures from each of 23 different molecular crystals. By including structures that exhibit a variety of intermolecular interactions and packing arrangements, this set provides a stringent test for the ability of electronic structure methods to describe the correct physics involved in the interactions. Both MP2.5 (the average of second- and third-order Moller Plesset perturbation theory) and spin-componentscaled CCSD for noncovalent interactions (SCS-MI-CCSD) perform well. MP2 handles the polarization aspects reasonably well, but it omits three-body dispersion. In contrast, many widely used density functionals corrected with three-body D3 dispersion correction perform comparatively poorly. The primary difficulty stems from the treatment of exchange and polarization in the functionals rather than from the dispersion correction, though the three-body dispersion may also be moderately underestimated by the D3 correction.
引用
收藏
页码:3065 / 3079
页数:15
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