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Pierre-Francois Loos 2023-07-10 20:07:04 +02:00 committed by GitHub
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@ -55,3 +55,8 @@ options:
-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
extension
'''
For example, if you want to run a calculation on water using the cc-pvdz basis set:
```
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
'''