Example: ROKS_TDA_SOC: NpF6
***************************

"Download NpF6_ROKS_TDA_SOC.run"

   #! /bin/sh

   # Example excited state calculations of NpF6, which has a doublet ground state.
   # Used is spin restricted open shell Kohn-Sham (ROKS, ROSCF).

   # First scalar relativistic excitations are calculated using octahedral symmetry (O(h)).

   # Note that ADF reports the irreducible representation (irrep) of the transition density,
   # which may not be the symmetry species of the excitation in case of open shell molecules.
   # In this case the unpaired electron in the octahedral NpF6 is an a2.u orbital.
   # The lowest excitation has a T1.g irrep transition density,
   # which means that the symmetry species of this excited state is T2.u
   # (T2.u = direct product A2.u times T1.g).
   # In this calculation both excitations with the same spin as the ground state 
   # (S_excited = S_groundstate, SS) and excitations with a spin 1 higher than the ground state
   # (S_excited = S_groundstate + 1, SU) are calculated.

   AMS_JOBNAME=NpF6.sym "$AMSBIN/ams" << eor
   Task SinglePoint
   System
       Atoms
           Np 0.0   0.0   0.0
           F  0.0   0.0   1.98
           F  0.0   0.0  -1.98
           F  0.0   1.98  0.0
           F  0.0  -1.98  0.0
           F  1.98  0.0   0.0
           F -1.98  0.0   0.0
       End
   End

   Engine ADF
       Basis
           Type TZP
           Core None
       End
       Unrestricted Yes
       SpinPolarization 1
       Scf
           ROSCF
           End
       End
       NumericalQuality Good
       TDA
       Excitations
           RoksTddftType
               Calculate SS-SU
           End
           Lowest 6 2
       End
   EndEngine
   eor

   # Next excitations are calculated with perturbative spin-orbit coupling,
   # for this open shell molecule, using the keyword SOPERT. Symmetry can not be used.
   # In this calculation both excitations with the same spin as the ground state 
   # (S_excited = S_groundstate) and excitations with a spin 1 higher than the ground state
   # (S_excited = S_groundstate + 1) are calculated.

   # With the subkey Excitations%Lowest one can specify the number of wanted excited states.
   # If 2 numbers are provided the first number is the wanted excited states with same spin
   # and the second number the wanted excited states with higher spin.
   # For open shell excitations typically the excited states with higher spin than
   # the ground state are higher in energy than those of the excited states with
   # the same spin as the ground state.

   AMS_JOBNAME=NpF6.soc "$AMSBIN/ams" << eor
   Task SinglePoint
   System
       Atoms
           Np 0.0   0.0   0.0
           F  0.0   0.0   1.98
           F  0.0   0.0  -1.98
           F  0.0   1.98  0.0
           F  0.0  -1.98  0.0
           F  1.98  0.0   0.0
           F -1.98  0.0   0.0
       End
   End

   Engine ADF
       Basis
           Type TZP
           Core None
       End
       Unrestricted Yes
       SpinPolarization 1
       Scf
           ROSCF
           End
       End
       Symmetry NOSYM 
       NumericalQuality Good
       TDA
       Excitations
           RoksTddftType
               Calculate SS-SU
           End
           Lowest 6 2
       End
       SOPERT
       End
   EndEngine
   eor
