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-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
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-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
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extension
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extension
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'''
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'''
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For example, if you want to run a calculation on water using the cc-pvdz basis set:
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```
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QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
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'''
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