Example: (Core) Excitation energies including spin-orbit coupling: Ne
*********************************************************************

"Download Ne_exciso.run"

   #! /bin/sh


   # Calculation of the (core) excitation energies of Ne including spin-orbit
   # coupling.

   # The state selective method (key SELECTEXCITATION) can be used to reduce the
   # computational costs of, for example, core excitation energies. In this scheme
   # a guess vector for the orbital transition has to be provided. It should be
   # used in combination with the davidson method to calculate excitation energies.
   # An overlap criterion is used to follow the wanted eigenvector. This key can
   # also be used in case of spin-orbit coupling. The use of the key
   # SELECTEXCITATION is similar as the use of the key MODIFYEXCITATION. However,
   # the key SELECTEXCITATION can not be used in combination with the key
   # MODIFYEXCITATION. In the state selective method (key SELECTEXCITATION) the
   # one-electron excited state configuration space remains complete, whereas it is
   # reduced in case the scheme with the MODIFYEXCITATION key.


   AMS_JOBNAME=Frag $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne
     excitations
       lowest 8
     end
     basis
       type QZ4P
       CreateOutput Yes
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor


   AMS_JOBNAME=Excitations $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000  adf.f=Frag
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne spin-orbit
     excitations
       alsorestricted
       lowest 8
     end
     fragments
        Frag Frag.results/adf.rkf
     end
     numericalquality Good
     relativity
       level spin-orbit
       formalism ZORA
     end
     stcontrib
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor


   # The difference between the core excitation calculation and the standard
   # excitation is the extra subkey MODIFYEXCITATION or SELECTEXCITATION in the
   # core excitation calculation (in italic).

   # ADF can not handle ATOM and linear symmetries in excitation calculations.
   # Therefore a subsymmetry is used, in this case symmetry d(8h).

   # A relatively large QZ4P basis set is used, which is still insufficient for
   # excitations to Rydberg-like orbitals, one needs more diffuse functions.

   # The key STCONTRIB is used, which will give a composition of the spin-orbit
   # coupled excitation in terms of singlet-singlet and singlet-triplet scalar
   # relativistic excitations. In order to use the key STCONTRIB the scalar
   # relativistic fragment should be the complete molecule.

   # In this case the key MODIFYEXCITATION or SELECTEXCITATION takes care that only
   # excitations from the occupied 1s-orbital (spinor) are included. In symmetry
   # d(8H) the 1s-orbital (spinor) is of A1.g (E1/2.g) symmetry.


"Download Ne_CoreExci.run"

   #! /bin/sh


   AMS_JOBNAME=Fragmod $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne
     excitations
       lowest 8
     end
     modifyexcitation
       useoccupied
          A1.g 1
       end
       usescaledzora
     end
     basis
       type QZ4P
       CreateOutput Yes
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor


   AMS_JOBNAME=Excitationsmod $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000  adf.f=Frag
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne spin-orbit
     excitations
       alsorestricted
       lowest 11
     end
     fragments
        Frag Fragmod.results/adf.rkf
     end
     modifyexcitation
       useoccupied
          E1/2.g 1
       end
       usescaledzora
     end
     numericalquality Good
     relativity
       level spin-orbit
       formalism ZORA
     end
     stcontrib
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor


   AMS_JOBNAME=Fragsel $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne
     excitations
       lowest 8
     end
     basis
       type QZ4P
       CreateOutput Yes
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     selectexcitation
       useoccupied
          A1.g 1
       end
       usescaledzora
     end
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor


   AMS_JOBNAME=Excitationssel $AMSBIN/ams <<eor
   System
     atoms
        Ne .0000  .0000  0.0000  adf.f=Frag
     end
   end

   Task SinglePoint

   Engine ADF
     title Ne spin-orbit
     excitations
       alsorestricted
       lowest 11
     end
     fragments
        Frag Fragsel.results/adf.rkf
     end
     numericalquality Good
     relativity
       level spin-orbit
       formalism ZORA
     end
     selectexcitation
       useoccupied
          E1/2.g 1
       end
       usescaledzora
     end
     stcontrib
     symmetry d(8h)
     xc
       model SAOP
     end
   EndEngine
   eor
