Example: Orbital dependent spin-polarized CH¶

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        H        -0.500000      0.000000  0.000000
        C         0.5           0.000000  0.000000
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       Iterations 100
       Converge charge=1e-7
       OrbitalDependent Yes
       Unrestricted Yes
   End
   UnpairedElectrons 3
EndEngine

eor