Example: Simple geometry optimization¶

#!/bin/sh

$AMSBIN/ams << EOF

   Task GeometryOptimization

   System
       Atoms [Bohr]
          C   0.0   0.0    -1.0
          O   0.0   0.0     1.247
          H   0.0  -1.738  -2.097
          H   0.0   1.738  -2.097
       End
   End

   Engine DFTB
       ResourcesDir Dresden
       Model DFTB0
       DispersionCorrection Auto
   EndEngine

EOF