Example: External potential at nuclei¶
#!/bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
Gradients True
End
System
Atoms
H 0.0 0.0 0.0 DFTB.Vext=-0.01
H 0.75 0.0 0.0 DFTB.Vext=0.01
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
EndEngine
eor