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  • orca_input_file.inp is the name of the ORCA input file

  • walltime is the requested compute walltime in the Slurm format

  • [ORCA-version] is the ORCA version (optional)

    • if the module chem/orca/6.0.0 is loaded, the default ORCA version is 6.0.0

    • otherwise, the default ORCA version is 5.0.4

  • [xTB-version] is the xTB version (optional)

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