diff --git a/autotst/calculator/gaussian.py b/autotst/calculator/gaussian.py index 6d7f81c1..15e663e1 100644 --- a/autotst/calculator/gaussian.py +++ b/autotst/calculator/gaussian.py @@ -539,11 +539,11 @@ def validate_irc(self): products = [] for react in r.split("+"): - react = RMGMolecule(SMILES=react) + react = RMGMolecule(smiles=react) reactants.append(react) for prod in p.split("+"): - prod = RMGMolecule(SMILES=prod) + prod = RMGMolecule(smiles=prod) products.append(prod) possible_reactants = []