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Correcting Dispersion Corrections with Density-Corrected DFT
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DOI：10.1021/acs.jctc.4c00689.png)
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Abstract
En 中文
Almost all empirical parametrizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT ((DC)-C-2-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.
Keywords:
GENERALIZED GRADIENT APPROXIMATION
MAIN-GROUP THERMOCHEMISTRY
QUANTUM-CHEMICAL METHODS
FUNCTIONAL-THEORY
BASIS-SETS
INTERACTION ENERGIES
HARTREE-FOCK
EXCHANGE
LOCALIZATION
SENSITIVITY
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W
