diff --git a/pysisyphus/calculators/CFOUR.py b/pysisyphus/calculators/CFOUR.py index b2c9d7ff5..f1354aab2 100644 --- a/pysisyphus/calculators/CFOUR.py +++ b/pysisyphus/calculators/CFOUR.py @@ -133,6 +133,7 @@ def __init__( self.gradient_fn = "GRD" self.to_keep = ("out.log", "density:__den.dat", "mos:NEWMOS") self.initden = None + self.mos = None self.wavefunction_dump = wavefunction_dump if self.wavefunction_dump: @@ -161,7 +162,7 @@ def prepare(self, inp): path = super().prepare(inp) if self.initden: shutil.copy(self.initden, f"{path}/initden.dat") - if self.oldmos: + if self.mos: shutil.copy(self.mos, f"{path}/OLDMOS") return path