Blind test of density-functional-based methods on intermolecular interaction energies.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 145 12 شماره
صفحات -
تاریخ انتشار 2016