Example: ROKS-TDA-SOC: Cd+
**************************

"Download Cdplus_ROKS_TDA_SOC.run"

   #! /bin/sh

   # Example excited state calculations of Cd+, which has a doublet ground state.
   # Used is spin restricted open shell Kohn-Sham (ROKS, ROSCF) with perturbative
   # spin-orbit coupling for this open shell molecule, using the keyword SOPERT.
   # Symmetry can not be used.

   "$AMSBIN/ams" << eor
   Task SinglePoint
   System
       Atoms
           Cd 0 0 0
       End
       Charge 1.0
   End

   Engine ADF
       Basis
           Type QZ4P
           Core None
       End
       Unrestricted Yes
       SpinPolarization 1
       Scf
           ROSCF
           End
       End
       Symmetry NOSYM 
       NumericalQuality Good
       TDA
       Excitations
           RoksTddftType
               Calculate SS-SU
           End
           Lowest 17 3
       End
       SOPERT
       End
   EndEngine
   eor
