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