#!/bin/sh

# Neutral H atom

AMS_JOBNAME=H_DFTB0 $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB0
EndEngine
eor

AMS_JOBNAME=H_SCC $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model SCC-DFTB
EndEngine
eor

AMS_JOBNAME=H_DFTB3 $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
EndEngine
eor


# H+ ion

AMS_JOBNAME=Hplus_DFTB0 $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
    Charge 1
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB0
EndEngine
eor

AMS_JOBNAME=Hplus_SCC $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
    Charge 1
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model SCC-DFTB
EndEngine
eor

AMS_JOBNAME=Hplus_DFTB3 $AMSBIN/ams << eor
Task SinglePoint
System
    Atoms
        H 0.0 0.0 0.0
    End
    Charge 1
End
Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
EndEngine
eor