diff --git a/fileIO.py b/fileIO.py index 1bb8ccc..5829897 100644 --- a/fileIO.py +++ b/fileIO.py @@ -217,7 +217,7 @@ def g16input_0(chargeList, chargeSpinList, filename = "template.gjf"): icount += 1 #* modify the iop line - if icount == iopIndex and UDFT[i]: + if icount == iopIndex and UDFT[indexcount]: tempIop = line.strip().split("/") #*remove the newline character tempIop1 = tempIop[0].split() tempIop1[-1] = "U" + tempIop1[-1]