Correcting dispersion corrections with density-corrected DFT

10 May 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Almost all empirical parameterizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D2C-DFT), a dual-calibration approach that accounts for density delocalization errors when parametrizing dispersion interactions. We simply exclude density-sensitive reactions from the training data. We find a significant reduction in both errors and variation among several semilocal functionals and their global hybrids when tailored dispersion corrections are employed with Hartree-Fock densities.


dual-calibrated DFT
density functional theory
density-corrected DFT
dispersion corrections
delocalization errors

Supplementary materials

Supporting Information
Dispersion parameters for 14 D2C-DFT and DFT-D4, Abbreviation used for GMTKN55, Description of subsets within GMTKN55, Simplified view on parameterization strategy, Performance on GMTKN55 for 14 functionals, Distribution of weighted errors for 14 functionals across GMTKN55, Performance on WATER27 for 14 functionals, Performance on water hexamers and 20-mers, Evaluation of r2SCAN correction variants using the B\'auza dataset, Transferability of dispersion parameters for r2SCAN variants.


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