diff --git a/ccinput/calculation.py b/ccinput/calculation.py index e5db99d..0f71b6a 100644 --- a/ccinput/calculation.py +++ b/ccinput/calculation.py @@ -149,9 +149,14 @@ def verify_charge_mult(self): odd_m = self.multiplicity % 2 if odd_e == odd_m: + if self.file: + extra_detail = f" (file={self.file})" + else: + extra_detail = "" + raise ImpossibleCalculation( f"This combination of charge ({self.charge}) " - + f"and multiplicity ({self.multiplicity}) is impossible" + + f"and multiplicity ({self.multiplicity}) is impossible{extra_detail}" )