#!/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