10 skills found
dftd4 / Dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dftd3 / Simple Dftd3Library first implementation of the D3 dispersion correction
dftd3 / Tad Dftd3PyTorch Autodiff DFT-D3 Implementation.
dftd4 / Tad Dftd4PyTorch Autodiff DFT-D4 Implementation.
patonlab / PyDFTD3Python version of Grimme's D3-dispersion correction for compchem inputs/outputs
dftd4 / Cpp D4C++ port of DFT-D4
dftd4 / Dftd4 FitDriver to combine dftd4 and minpack/nlopt for damping parameter optimization
loriab / Dftd3S. Grimme's dispersion correction for DFT, Hartree–Fock, and semi-empirical quantum chemical methods
lukaswittmann / R2scan Double HybridsDispersion-Corrected r²SCAN-Based Double-Hybrid Functionals: ORCA input files, functional, and dispersion correction parameters for the dispersion-corrected r²SCAN-based double-hybrid functionals, including Pr²SCAN50-D4/NL, Pr²SCAN69-D4/NL, kPr²SCAN50-D4/NL, and wPr²SCAN50-D4/NL.
awvwgk / DispaxDFT-D dispersion for Jax M.D.
