Example: GO H3COO- DFTB3¶

#!/bin/sh

$AMSBIN/ams << eor

Task GeometryOptimization

System
    Atoms
      C    0.00000 0.21555 0.00000
      O    1.10974 0.79418 0.00000
      O    -1.15239 0.70584 0.00000
      C    0.04178 -1.35041 0.00000
      H    -0.48762 -1.73081 0.87864
      H    -0.48762 -1.73081 -0.87864
      H    1.06573 -1.72936 0.00000
    End
    Charge -1
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection UFF
EndEngine

eor