Example: Raman and VROA for approximate modes¶

#! /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