# Example: Raman: HI¶

```
#!/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
```