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Role of exact exchange and empirical dispersion in density functional theory-based three-body noncovalent interactions

Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2024) Role of exact exchange and empirical dispersion in density functional theory-based three-body noncovalent interactions. Journal of Physical Chemistry A. ISSN 1520-5215

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To link to this item DOI: 10.1021/acs.jpca.4c03262

Abstract/Summary

Total and three-body interaction energies are calculated for a benchmark set of three-body systems using a range of different types of density functional theory (DFT) methods, with the results compared to CCSD(T)/CBS results from the benchmark reference [Phys. Chem. Chem. Phys. 2023, 25, 28621–28637]. Inclusion of Hartree-Fock exchange, via either a global or range-separated hybrid approach or inclusion of empirical dispersion corrections, increases accuracy for total and three-body interactions. Basis set convergence testing shows that the aug-cc-pVTZ basis set is well converged with little to no change seen when using quadruple-ζ basis sets. The accuracy of the DFT methods is similar when calculating interaction energies for both global and local minimum structures. Overall, the CAM-B3LYP-D3BJ, B97D3, and ωB97XD functionals are recommended for calculating three-body interactions.

Item Type:Article
Refereed:Yes
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:118803
Publisher:American Chemical Society

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