Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

The Journal of Chemical Physics 2018

DOI: 10.1063/1.5042153

We apply a recently developed parameter-free double-hybrid density functional belonging to the
quadratic-integrand double-hybrid model to calculate association energies (E) and three-body effects
(3E) arising from intermolecular interactions in weakly bound supramolecular complexes (i.e., the
dataset 3B-69). The model behaves very accurately for trimer association energies and is found to
outperform widely used density functional approximations while approaching the accuracy of more
costly ab initio methods for three-body effects. The results are further improved when we add some
specific corrections for the remaining dispersion interactions, D3(BJ) or VV10 for two-body effects
and Axilrod-Teller-Muto for three-body effects, leading to marginal deviations (less than 1 kcal/mol
for E and around 0.03–0.04 kcal/mol for 3E) with respect to benchmark results

Please reload

Recent Posts
Please reload

Please reload

Search By Tags

I'm busy working on my blog posts. Watch this space!

Please reload

Follow Us
  • Facebook Basic Square
  • Twitter Basic Square
  • Google+ Basic Square