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.
Original language | English (US) |
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Article number | 124105 |
Journal | Journal of Chemical Physics |
Volume | 145 |
Issue number | 12 |
DOIs | |
State | Published - Sep 28 2016 |
Bibliographical note
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