期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 11, 页码 3567-3577出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200602x
关键词
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资金
- Sandoz family foundation
- Swiss NSF [200021_121577/1]
- EPFL
Standard density functional approximations cannot accurately describe interactions between nonoverlapping densities. A simple remedy consists in correcting for the missing interactions a posteriori, adding an attractive energy term summed over all atom pairs. The density-dependent energy correction, dDsC, presented herein, is constructed from dispersion coefficients computed on the basis of a generalized gradient approximation to Becke and Johnson's exchange-hole dipole moment formalism. dDsC also relies on an extended Tang and Toennies damping function accounting for charge-overlap effects. The comprehensive benchmarking on 341 diverse reaction energies divided into 18 illustrative test sets validates the robust performance and general accuracy of dDsC for describing various intra- and intermolecular interactions. With a total MAD of 1.3 kcal mol(-1), B97-dDsC slightly improves the results of M06-2X and B2PLYP-D3 (MAD = 1.4 kcal mol(-1) for both) at a lower computational cost. The density dependence of both the dispersion coefficients and the damping function makes the approach especially valuable for modeling redox reactions and charged species in general.
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