Blind test of density-functional-based methods on intermolecular interaction energies
Abstract
In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- September 2016
- DOI:
- 10.1063/1.4961095
- Bibcode:
- 2016JChPh.145l4105T