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The Journal of Chemical Physics· 2019Q1

A generally applicable atomic-charge dependent London dispersion correction

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer et al.

Short summary

The new D4 model improves London dispersion calculations in density functional theory (DFT) by scaling atomic polarizabilities based on partial charges, achieving a 3.8% mean relative deviation for molecular dispersion coefficients, outperforming the previous D3 model (4.7%).

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Field: Inorganic Chemistry

Inorganic ChemistryChemistry