diff --git a/README.md b/README.md index 6bd18f8..4746178 100644 --- a/README.md +++ b/README.md @@ -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 +'''