Example: Raman: HI
******************

"Download HI_Raman.run"

   #!/bin/sh

   # Example shows a calculation of the Raman spectrum of HI
   # with a scalar relativistic ZORA and a spin-orbit coupled ZORA Hamiltonian.
   # Note that used basis set is too small to get accurate results.

   # == scalar relativistic ZORA ==

   # 3 calculations are performed.
   # First a scalar relativistic geometry optimization is performed
   # and analytical frequencies are calculated. This calculation produces a restart file,
   # which is used in the second and third alculation as input for the Raman calculation.
   # The FreqRange keyword is used to calculate Raman intensities for a range of frequencies only.
   # In the second calculation RESPONSE is used and in the third calculation AORESPONSE.

   AMS_JOBNAME=SR $AMSBIN/ams <<eor
   System
     atoms
        H  0.0000 0.0000 0.0000
        I  0.0000 0.0000 1.6092
     end
   end

   Task GeometryOptimization
   Properties
     NormalModes Yes
   End

   Engine ADF
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level scalar
       formalism ZORA
     end
   EndEngine
   eor

   AMS_JOBNAME=SR_response $AMSBIN/ams <<eor
   Task VibrationalAnalysis

   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile SR.results/adf.rkf
         ModeSelect
            FreqRange 0.0 4000.0
         End
      End
   End

   Properties
      Raman True
   End
   Raman
      IncidentFrequency 2.0 [eV]
   End

   LoadSystem
      File SR.results/ams.rkf
   End

   EngineRestart SR.results/adf.rkf

   Engine ADF
     responseformalism response
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level scalar
       formalism ZORA
     end
   EndEngine
   eor

   AMS_JOBNAME=SR_aoresponse $AMSBIN/ams <<eor
   Task VibrationalAnalysis

   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile SR.results/adf.rkf
         ModeSelect
            FreqRange 0.0 4000.0
         End
      End
   End

   Properties
      Raman True
   End
   Raman
      IncidentFrequency 2.0 [eV]
   End

   LoadSystem
      File SR.results/ams.rkf
   End

   EngineRestart SR.results/adf.rkf

   Engine ADF
     responseformalism aoresponse
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level scalar
       formalism ZORA
     end
   EndEngine
   eor

   # == Relativistic Spinorbit ZORA ==

   # 4 calculations are performed.
   # First a spin-orbit coupled relativistic geometry optimization is performed.
   # This calculation produces a restart file which is used in the second calculation
   # to calculate numerical frequencies. This calculation produces a restart file
   # which is used in the third and fourth calculation as input for the Raman calculation.
   # The FreqRange keyword is used to calculate Raman intensities for a range of frequencies only.
   # In the third calculation RESPONSE is used and in the fourth calculation AORESPONSE.
   # Symmetry NOSYM is needed for AORESPONSE icw spin-orbit coupling.

   AMS_JOBNAME=SO $AMSBIN/ams <<eor
   System
     atoms
        H  0.0000 0.0000 0.0000
        I  0.0000 0.0000 1.6092
     end
   end

   Task GeometryOptimization
   Properties
     NormalModes Yes
   End

   Engine ADF
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level spin-orbit
       formalism ZORA
     end
   EndEngine
   eor

   AMS_JOBNAME=SO_response $AMSBIN/ams <<eor
   Task VibrationalAnalysis

   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile SO.results/adf.rkf
         ModeSelect
            FreqRange 0.0 4000.0
         End
      End
   End

   Properties
      Raman True
   End
   Raman
      IncidentFrequency 2.0 [eV]
   End

   LoadSystem
      File SO.results/ams.rkf
   End

   EngineRestart SO.results/adf.rkf

   Engine ADF
     responseformalism response
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level spin-orbit
       formalism ZORA
     end
   EndEngine
   eor

   AMS_JOBNAME=SO_aoresponse $AMSBIN/ams <<eor
   Task VibrationalAnalysis

   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile SO.results/adf.rkf
         ModeSelect
            FreqRange 0.0 4000.0
         End
      End
   End

   Properties
      Raman True
   End
   Raman
      IncidentFrequency 2.0 [eV]
   End

   LoadSystem
      File SO.results/ams.rkf
   End

   EngineRestart SO.results/adf.rkf

   Engine ADF
     responseformalism aoresponse
     basis
       core None
       type DZ
     end
     noprint SFO
     relativity
       level spin-orbit
       formalism ZORA
     end
     symmetry nosym
   EndEngine
   eor
