Example: Resonance Raman, excited state finite lifetime: HF¶

Download HF_ResonanceRaman.run

#! /bin/sh

# Example shows a calculation of the Resonance Raman spectrum (RRS) of HF. In
# this example the RRS is calculated from the geometrical derivatives of the
# frequency-dependent polarizability, including a finite lifetime.

# In the AMS input one then needs to request 'Raman' in the 'Properties' block 
# and specify 'IncidentFrequency' and 'LifeTime' in the Raman Block

# Note that used basis set is too small to get accurate results.

$AMSBIN/ams <<eor
System
  atoms
     H 0.0000 0.0000 0.0000
     F 0.0000 0.0000 0.9170
  end
end

Task SinglePoint
Properties
   Raman True
End
NormalModes
  Displacements Symmetric
  SymmetricDisplacements
     Type InfraredAndRaman
  End
End
Raman
  IncidentFrequency 0.52362 [Hartree]
  LifeTime 0.0034
  FreqRange 0.0 5000.0
End

Engine ADF
  title HF ao-raman
  basis
    Type DZP
    Core None
    CreateOutput Yes
  end
  noprint SFO
  numericalquality Good
  Relativity
    Level None
  End
EndEngine
eor