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quack
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Update README.md

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Pierre-Francois Loos 2023-07-10 20:04:45 +02:00 committed by GitHub
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@ -31,7 +31,7 @@ PySCF is used for the computation of one- and two-electron integrals (mainly).
```
QuAcK 💩 % cd $QUACK_ROOT
QuAcK 💩 % python3 PyDuck.py -h
QuAcK 💩 % python PyDuck.py -h
usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ
This script is the main script of QuAcK, it is used to run the calculation. If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current