Example: Spin polarized O2
**************************

"Download SP_o2_spin.run"

   #!/bin/sh

   echo ''
   echo 'Reality: O2 triplet state'
   echo '+++++++++++++++++++++++++'
   echo ''

   AMS_JOBNAME=O2_triplet $AMSBIN/ams << eor

   Task SinglePoint

   Properties
      Gradients true
   End

   System
       Atoms
           O         0.00000000  0.00000000  0.00000000
           O         1.20000000  0.00000000  0.00000000
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      SCC
          Unrestricted Yes
      End
      UnpairedElectrons 2
      Occupation Strategy=aufbau
   EndEngine

   eor


   echo ''
   echo 'Technical test: O2 singlet as a restricted and unrestricted calculation should give the same result'
   echo '+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++'
   echo ''

   AMS_JOBNAME=O2_restricted $AMSBIN/ams << eor

   Task SinglePoint

   Properties
      Gradients true
   End

   System
       Atoms
           O         0.00000000  0.00000000  0.00000000
           O         1.20000000  0.00000000  0.00000000
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      SCC
          Unrestricted No
      End
      UnpairedElectrons 0
      Occupation Strategy=aufbau
   EndEngine

   eor

   AMS_JOBNAME=O2_unrestricted $AMSBIN/ams << eor

   Task SinglePoint

   Properties
      Gradients true
   End

   System
       Atoms
           O         0.00000000  0.00000000  0.00000000
           O         1.20000000  0.00000000  0.00000000
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      SCC
          Unrestricted Yes
      End
      UnpairedElectrons 0
      Occupation Strategy=aufbau
   EndEngine

   eor
