This work highlights challenges in interaction energy calculations, suggesting improvements in empirical dispersion methods for supramolecular systems.
Calculation of interaction energies is one of those things people are more concerned with and is also something mostly done wrong. The so called ‘ gold standard ‘ according to Pavel Hobza for calculating supramolecular interaction energies is the CCSD(T)/CBS level of theory, which is highly impractical for most cases beyond 50 or so light atoms.
No takes yet. Share an insight, caveat, or question.
Judit Barroso (2018) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: