Dispersion-Corrected Mean-Field Electronic Structure Methods.

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First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, methodology): “Key to achieving this accuracy is to go beyond a pairwise model of dispersion and include nonadditive many-body contributions, for example, by using the MBD method.(22,91) Truly predicting and understanding phenomena such as polymorphism requires greater accuracy still, with a number of studies of a”
Software update: the ORCA program system, version 4.0 (2018, background): “Special new features in ORCA 4.0 include the highly ef ﬁ cient new models from the Grimme group, 12 that deliver unparalleled price/performance ratios.”
AmberTools (2023, positive): “Grimme’s dispersion corrections (D2, D3 with different damping) 76 can be used in QM/MM with appropriate functionals.”
Quantum‐mechanical condensed matter simulations with CRYSTAL (2018, methodology): “A way to account for the missing dispersion energy in DFT is to augment the total energy as computed for a given density functional approximation with a dispersion term (Grimme et al., 2016; Klimes & Michaelides, 2012):”