Example: GeoOpt+Frequencies of different O2 spin states¶

#!/bin/sh

# Neutral O2 singlet state
# ========================

AMS_JOBNAME=O2_singlet $ADFBIN/ams << EOF

Task GeometryOptimization

Properties 
   NormalModes Yes
End

System
   Atoms
      O 1.5 0.0 0.0
      O 0.0 0.0 0.0
   End
End

Engine MOPAC
EndEngine
EOF

echo "O2 bond distance (singlet)"
adfreport O2_singlet.results/ams.rkf distance#1#2


# O2+ doublet state
# =================

AMS_JOBNAME=O2+_doublet $ADFBIN/ams << EOF

Task GeometryOptimization

Properties 
   NormalModes Yes
End

System
   Atoms
      O 1.5 0.0 0.0
      O 0.0 0.0 0.0
   End
   Charge 1
End

Engine MOPAC
   UnpairedElectrons 1
EndEngine
EOF

echo "O2 bond distance (doublet, charged)"
adfreport O2+_doublet.results/ams.rkf distance#1#2


# Neutral O2 triplet state
# ========================

AMS_JOBNAME=O2_triplet $ADFBIN/ams << EOF

Task GeometryOptimization

Properties 
   NormalModes Yes
End

System
   Atoms
      O 1.5 0.0 0.0
      O 0.0 0.0 0.0
   End
End

Engine MOPAC
   UnpairedElectrons 2
EndEngine
EOF

echo "O2 bond distance (triplet)"
adfreport O2_triplet.results/ams.rkf distance#1#2