Example: Raman: NH3
*******************

"Download Freq_NH3_RAMAN.run"

   #! /bin/sh

   # Summary:
   # - Analytical frequencies with subsequent calculation of Raman intensities in a
   #   range
   # - Numerical frequencies including all Raman intensities


   # == Raman Intensities for Selected Frequencies ==

   # The VibrationalAnalysis task (type ModeScanning) can be used to calculate Raman 
   # intensities for a range of frequencies only. 
   # The Raman intensities are calculated by numerical differentiation of the  
   # polarizability tensor. Only frequencies frequencies withing the interval 
   # that are known to be Raman-active will be included.


   AMS_JOBNAME=NH3 $AMSBIN/ams <<eor
   System
     symmetrize
     atoms
        N       0.0000    0.0000    0.0000
        H       0.4729    0.8190    0.3821
        H      -0.9457    0.0000    0.3821
        H       0.4729   -0.8190    0.3821
     end
   end
   Task SinglePoint
   Properties
     NormalModes True
   End
   thermo
     temperatures 300:400:10
   end
   Engine ADF
     title NH3 frequencies
     beckegrid
       quality good
     end
     basis
       core Small
       type TZP
     end
   EndEngine
   eor

   AMS_JOBNAME=RamanRange1 $AMSBIN/ams <<eor
   LoadSystem
     File NH3.results/ams.rkf
   End
   Task VibrationalAnalysis
   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile NH3.results/adf.rkf
         ModeSelect
            FreqRange 0.0 2000.0
         End
      End
   End
   Properties
      Raman True
   End
   thermo
     temperatures 300:400:10
   end

   EngineRestart NH3.results/adf.rkf

   Engine ADF
     title NH3 Raman intensities in the range 0-2000 cm-1
     beckegrid
       quality good
     end
     basis
       core Small
       type TZP
     end
     responseformalism response
   EndEngine
   eor

   AMS_JOBNAME=RamanRange2 $AMSBIN/ams <<eor
   LoadSystem
     File NH3.results/ams.rkf
   End

   Task VibrationalAnalysis

   VibrationalAnalysis
      Type ModeScanning
      NormalModes
         ModeFile NH3.results/adf.rkf
         ModeSelect
            FreqRange 2000.0 5000.0
         End
      End
   End

   Properties
      Raman True
   End

   EngineRestart NH3.results/adf.rkf

   Engine ADF
     title NH3 Raman intensities in the range 2000-5000 cm-1
     beckegrid
       quality good
     end
     basis
       core Small
       type TZP
     end
     responseformalism response
   EndEngine
   eor

   # == Raman Intensities for All Frequencies ==

   # Raman scattering intensities and depolarization ratios for all molecular
   # vibrations at a certain laser frequency can be calculated in a single run.

   # In this example the static Raman scattering is calculated (omega = 0). This
   # type of calculation is very similar to an IR intensity calculation. In fact,
   # all IR output is automatically generated as well. At all distorted geometries
   # the dipole polarizability tensor is calculated. This is very time-consuming
   # and is only feasible for small molecules.


   AMS_JOBNAME=Raman $AMSBIN/ams <<eor
   System
     symmetrize
     atoms
        N       0.0000    0.0000    0.0000
        H       0.4729    0.8190    0.3821
        H      -0.9457    0.0000    0.3821
        H       0.4729   -0.8190    0.3821
     end
   end
   Task SinglePoint
   Properties
      NormalModes True
      Raman True
   End
   thermo
     temperatures 300:400:10
   end

   Engine ADF
     title NH3 frequencies with Raman intensities
     beckegrid
       quality good
     end
     basis
       core Small
       type TZP
     end
     response
       raman
     end
   EndEngine
   eor
