Example: Spin polarized O2¶

#!/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