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qcschema

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 Nov 5, 2024
Fortran

dftd3 / simple-dftd3

Library first implementation of the D3 dispersion correction

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

Updated Nov 7, 2024
Fortran

MolSSI / mmic_qcschema

Tactic MMIC translator for QCSchema/MMSchema

quantum-mechanics molecular-dynamics standards interoperability quantum-chemistry converters molecular-mechanics mmschema mmelemental qcschema qcelemental

Updated Sep 21, 2021
Python

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