期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 6, 页码 3004-3013出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00114
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资金
- Bristol-Myers Squibb
- U.S. National Science Foundation [CHE-1566192]
- National Science Foundation [CHE-1504217]
- NASA Astrobiology Program under the NSF Center for Chemical Evolution [CHE-1504217]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1566192] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1504217] Funding Source: National Science Foundation
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 angstrom 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 angstrom. 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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