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See detailPair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional
Agrawal, Piyush; Tkatchenko, Alexandre UL; Kronik, Leeor

in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013), 9(8), 3473-3478

We propose a nonempirical, pair-wise or many-body dispersion-corrected optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the ... [more ▼]

We propose a nonempirical, pair-wise or many-body dispersion-corrected optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers. [less ▲]

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