Command Line Interface

Command Line Interface#

Command Line Interface#

dxtb also provides a command line interface (CLI) to run some basic calculations.

The only required argument is the path to the input file.

dxtb mol.xyz

Some important options are listed below:

  • --forces: Calculate forces.

  • --dipole: Calculate dipole moment.

  • --verbosity <int>: Set verbosity level. Also use -v to increase and -s to decrease; can be used multiple times (e.g., -vv, -sss).

  • --device <device>: Device for calculations.

For all available options, run:

dxtb --help
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