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README.md

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Sample script files to run QM/MM in GENESIS

  • run_genesis
    Script files to run GENESIS

  • gaussian

    • gaussian_xx.com
      Input files for Gaussian09/16
    • run_gaussian
      Script files to run Gaussian from GENESIS.

  • orca

    • orca_xx.com
      Input files for ORCA5
    • run_orca
      Script files to run ORCA from GENESIS.

  • qchem

    • qchem_xx.inp
      Input files for QChem4.4.
    • run_qchem
      Script files to run Q-Chem from GENESIS.

  • qsimulate

    • qsimulate_xx.json
      Input files for QSimulate-QM.
    • run_qimulate
      Script files to run GENESIS/QSimulate-QM

  • terachem

    • terachem_xx.inp
      Input files for TeraChem-1.93P
    • run_tc
      Script files to run TeraChem from GENESIS.

  • dftb+

    • dftb_xx.inp
      Input files for DFTB+ 23
    • run_dftb
      Script files to run DFTB+ from GENESIS.