Example: GO formaldehyde SCC

Download GO_formaldehyde_SCC.run

#!/bin/sh

$AMSBIN/ams << eor

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1.0e-5
End

System
    Atoms [Bohr]
      C     0.0  0.0  -1.00
      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
    Model SCC-DFTB
    ResourcesDir Dresden
    SCC
        Converge charge=1.0e-8
    End
    DispersionCorrection UFF
EndEngine

eor