Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes

Journal of Chemical Theory and Computation
Dominic A SirianniC David Sherrill

Abstract

We explore the suitability of three popular density functionals (B97-D3, B3LYP-D3, M05-2X) for producing accurate equilibrium geometries of van der Waals (vdW) complexes with diverse binding motifs. For these functionals, optimizations using Dunning's aug-cc-pVDZ basis set best combine accuracy and a reasonable computational expense. Each DFT/aug-cc-pVDZ combination produces optimized equilibrium geometries for 21 small vdW complexes of organic molecules (up to four non-hydrogen atoms total) that agree with high-level CCSD(T)/CBS reference geometries to within ±0.1 Å for the averages of the center-of-mass displacement and the mean least root-mean-squared displacement. The DFT/aug-cc-pVDZ combinations are also able to reproduce the optimal center-of-mass displacements interpolated from CCSD(T)/CBS radial potential energy surfaces in both NBC7x and HBC6 test sets to within ±0.1 Å. We therefore conclude that each of these denisty functional methods, together with the aug-cc-pVDZ basis set, is suitable for producing equilibrium geometries of generic nonbonded complexes.

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Citations

Apr 3, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Yunwen TaoElfi Kraka
May 18, 2020·The Journal of Chemical Physics·Daniel G A SmithC David Sherrill
Feb 17, 2019·Journal of Computational Chemistry·Oscar A Douglas-GallardoEsteban Vöhringer-Martinez
Aug 24, 2019·The Journal of Chemical Physics·Monika Kodrycka, Konrad Patkowski
May 24, 2019·The Journal of Physical Chemistry. B·Dongkun Yu, Tiancheng Mu
Oct 5, 2019·The Journal of Physical Chemistry. a·Boutheïna KerkeniStefan T Bromley
Jul 11, 2019·The Journal of Physical Chemistry Letters·Jacob Townsend, Konstantinos D Vogiatzis

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