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pyscf

Here are 3 public repositories matching this topic...

dftd4

dftd4 / dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema fortran-package-manager

Updated Mar 17, 2025
Fortran

dftd3 / simple-dftd3

Library first implementation of the D3 dispersion correction

computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema

Updated Mar 29, 2025
Fortran

cuanto / libdftd3

A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3

dft quantum-chemistry dispersion pyscf

Updated Jan 15, 2019
Fortran

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