diff --git a/examples/arkane/species/Toulene_Hindered_Rotor_SemiClassicalND/toluene_HinderedRotor.py b/examples/arkane/species/Toulene_Hindered_Rotor_SemiClassicalND/toluene_HinderedRotor.py old mode 100755 new mode 100644 index 78b6c31e706..78d0c3cad82 --- a/examples/arkane/species/Toulene_Hindered_Rotor_SemiClassicalND/toluene_HinderedRotor.py +++ b/examples/arkane/species/Toulene_Hindered_Rotor_SemiClassicalND/toluene_HinderedRotor.py @@ -1,9 +1,9 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- bonds = { - 'C-C': 4, - 'C-H': 8, - 'C=C': 3, + "C-C": 4, + "C-H": 8, + "C=C": 3, } externalSymmetry = 1 @@ -12,12 +12,10 @@ opticalIsomers = 1 -energy = { - 'CBS-QB3': Log('TolueneEnergy.log') -} +energy = {"CBS-QB3": Log("TolueneEnergy.log")} -geometry = Log('TolueneFreq.log') +geometry = Log("TolueneFreq.log") -frequencies = Log('TolueneFreq.log') +frequencies = Log("TolueneFreq.log") rotors = [HinderedRotorClassicalND(calc_path="TolueneRot1.log", pivots=[[3, 12]], tops=[[12, 13, 14, 15]], sigmas=[6], semiclassical=True)]