#!/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