Interactions between large molecules pose a puzzle for reference quantum mechanical methods
oleh: Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2021-06-01 |
Deskripsi
Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.