Example: Core excitation energies: TiCl4
****************************************

"Download TiCl4_CoreExci.run"

   #! /bin/sh


   # Calculation of the 2p Ti and 2p Cl core excitation energies of TiCl4

   # The state selective method (key SELECTEXCITATION) can be used to calculate
   # core excitation energies. 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=SOT $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT spinorbit relativistic 2p Cl core excitations single orbital transitions
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       allowed
       kfwrite 0
       lowest 40
       singleorbtrans
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level spin-orbit
       formalism ZORA
     end
     selectexcitation
       useoccrange -20.0 -16.0
       usescaledzora
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor

   # == An example with the key MODIFYEXCITATION ==

   # In this example, the 12 lowest singlet-singlet excitation energies of T2
   # symmetry are calculated, the dipole allowed excitations. This can also be
   # achieved using the ALLOWED subkey in the key Excitation.

   # In this example only excitations from the 2t2 -orbital are included (see the
   # key MODIFYEXCITATION), an almost pure 2p core orbital of titanium. The orbital
   # energies of the uninteresting other occupied orbitals are artificially changed
   # to a large negative value (-1d6 hartree).


   AMS_JOBNAME=T2 $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT scalar relativistic 2p Ti core excitations
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       davidson
          T2 12
       end
       onlysing
     end
     modifyexcitation
       useoccupied
          T2 2
       end
       usescaledzora
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level scalar
       formalism ZORA
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor

   # In this example the 2p Cl core excitation energies of TiCl4 are calculated.

   # In this example only excitations from occupied orbitals are considered which
   # have orbital energies between -8 and -6 hartree, namely the 5a1, 1e, 1t1,
   # 4t2, and 5t2 orbitals, which are almost pure 2p core orbitals of chlorine.
   # The orbital energies of the uninteresting other occupied orbitals are again
   # artificially changed to a large negative value (-1d6 hartree).

   AMS_JOBNAME=OccRange $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT scalar relativistic 2p Cl core excitations
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       allowed
       lowest 50
     end
     modifyexcitation
       useoccrange -8.0 -6.0
       usescaledzora
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level scalar
       formalism ZORA
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor


   # Another possibility is the use of the subkey OccVirtRange:

   AMS_JOBNAME=OccVirt $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT scalar relativistic 2p Cl core excitations
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       allowed
       lowest 50
     end
     modifyexcitation
       useoccvirtrange 7.0 100.0
       usescaledzora
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level scalar
       formalism ZORA
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor


   AMS_JOBNAME=SelectT2 $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT scalar relativistic 2p Ti core excitations
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       davidson
          T2 12
       end
       onlysing
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level scalar
       formalism ZORA
     end
     selectexcitation
       useoccupied
          T2 2
       end
       usescaledzora
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor

   AMS_JOBNAME=SelectOccVir $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Ti 0.       0.        0.
        Cl    2.36754     2.36754     2.36754
        Cl   -2.36754    -2.36754     2.36754
        Cl    2.36754    -2.36754    -2.36754
        Cl   -2.36754     2.36754    -2.36754
     end
   end

   Task SinglePoint

   Engine ADF
     title TiCl4 TD-DFT scalar relativistic 2p Cl core excitations
     beckegrid
       quality good
     end
     eprint
       eigval 1000 1000
     end
     excitations
       allowed
       lowest 25
     end
     basis
       core None
       type DZ
       CreateOutput Yes
     end
     relativity
       level scalar
       formalism ZORA
     end
     selectexcitation
       useoccvirtrange 7.0 100.0
       usescaledzora
     end
     symmetry T(D)
     xc
       gga LB94
     end
   EndEngine

   eor
