Authors
Davide Massafra, Hanwei Li, Eric Brémond, Juan Carlos Sancho-García, Orlando Crescenzi, Frédéric Labat, Carlo Adamo
Published in
The journal of physical chemistry. A. Volume 130. Issue 36. Pages 7217-7231. Sep 10, 2026.
Abstract
The performance of several density functionals for the description of 3-body interactions was evaluated on three benchmark data sets: 3B-69, S22(3), and 3BHET. Only a few DFT methods achieve consistent accuracy, notably B97-based functionals (ωB97X-V, ωB97X-D, and B97M-V) and double hybrids such as PBE-QIDH-D3(BJ) and B2-PLYP-D3(BJ). If dispersion corrections are essential for describing 2-body interactions, accurate 3-body energies require the presence of a significant fraction of Hartree-Fock exchange. Among dispersion models, those casting information from the electron density, like VV10, XDM, and MBD, provide the best performance. These last models also provide a qualitative agreement with the classical Axilrod-Teller-Muto model for trimers in the S22(3) data set, an indication that they provide a reasonable description of the long-range dispersion component of the 3-body interactions. Overall, these data sets remain more challenging than standard noncovalent benchmarks due to the subtle electronic effects governing many-body interactions.
PMID:
42720384
Bibliographic data and abstract were imported from PubMed on 10 Sep 2026.
Read full publication at:
Please sign in
to see all details.
Advertisement
Stats
- Recommendations n/a n/a positive of 0 vote(s)
- Views 6
- Comments 0