The Journal of Chemical Physics· 2019Q1
A generally applicable atomic-charge dependent London dispersion correction
- 1,829citations
- Q1SCImago
- 2019year
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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Inorganic ChemistryChemistry