Blind test of density-functional-based methods on intermolecular interaction energies
Date
2016
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AIP Publishing LLC.
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.
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Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, et al.. "Blind test of density-functional-based methods on intermolecular interaction energies." The Journal of Chemical Physics, 145, no. 12 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4961095.
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