diff --git a/examples/thermoEstimator/input.py b/examples/thermoEstimator/input.py index 6f1bb29a48..dcb3bb7275 100644 --- a/examples/thermoEstimator/input.py +++ b/examples/thermoEstimator/input.py @@ -25,6 +25,7 @@ quantumMechanics( software='mopac', + method='pm3', fileStore='QMfiles', # relative to where you run it? defaults to inside the output folder. scratchDirectory = None, # not currently used onlyCyclics = True,