Example: Raman and VROA for approximate modes
*********************************************

"Download DFTB_modes_ADF_Raman_VROA.run"

   #! /bin/sh

   # Example to calculate vibrational modes with an approximate method,
   # in this case DFTB (using GFN1-xTB)
   # Next scan selected modes with ADF to calculate (resonance) Raman and VROA.

   AMS_JOBNAME=dftb $AMSBIN/ams <<eor
   System
     atoms
        O        -0.750254   -0.034490    0.015133
        O         0.750254    0.034490    0.015133
        H        -0.943532    0.744006    0.580040
        H         0.943532   -0.744006    0.580040
     end
   end
   Task SinglePoint
   Properties
     NormalModes True
   End
   Engine DFTB
      Model GFN1-xTB
   EndEngine
   eor

   AMS_JOBNAME=offresonance $AMSBIN/ams <<eor
   LoadSystem
      file dftb.results/ams.rkf
   End
   Task VibrationalAnalysis
   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile dftb.results/dftb.rkf
         ModeSelect
            FreqRange 0.0 1000.0
         End
      End
   End
   Properties
     Raman True
     VROA True
   End
   Raman
     IncidentFrequency 2.41 [eV]
   End
   Engine ADF
     basis
       type TZP
       core None
     end
     xc
       gga BLYP
     end
   EndEngine
   eor

   AMS_JOBNAME=resonance $AMSBIN/ams <<eor
   LoadSystem
      file dftb.results/ams.rkf
   End
   Task VibrationalAnalysis
   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile dftb.results/dftb.rkf
         ModeSelect
            FreqRange 0.0 1000.0
         End
      End
   End
   Properties
     Raman True
     VROA True
   End
   Raman
     IncidentFrequency 5.15462 [eV]
     Lifetime 0.0037
   End
   Engine ADF
     basis
       type TZP
       core None
     end
     xc
       gga BLYP
     end
   EndEngine
   eor
