qcschema

There are 0 repository under qcschema topic.

• dftd4

  dftd4 / dftd4

  Generally Applicable Atomic-Charge Dependent London Dispersion Correction

  asecomputational-chemistrydispersion-correctionfortran-package-managerpyscfqcschemaquantum-chemistry
  Language:Fortran 152

• dftd3 / simple-dftd3

  reimplementation of the DFT-D3 program

  quantum-chemistrydispersion-correctionasecomputational-chemistrypyscfqcschema
  Language:Fortran 46

• MolSSI / mmic_qcschema

  Tactic MMIC translator for QCSchema/MMSchema

  qcschemammschemainteroperabilitystandardsconvertersmolecular-mechanicsquantum-mechanicsqcelementalmmelementalmolecular-dynamicsquantum-chemistry
  Language:Python