Surprising results from our international academic-industry team: We have used our combined expertise in Quantum Monte-Carlo and Coupled Cluster Theory to describe the interactions between polarizable supramolecules to unprecedented accuracy. However, we still find substantial disagreements for some systems that are beyond all controllable error sources.
Nature Communications 12, 3927 (2021)
Key findings:
1. We show consistent interactions from CCSD(T) and FN-DMC for small and medium sized molecules.
2. This agreement is lost for a set of polarizable supramolecules.
3. We cannot explain the disagreement by any or all of our controllable error sources
This calls for a community effort to re-establish the predictive power of first principles approaches across the board.
