Example: Vibrational Raman optical activity (VROA): H2O2¶

Download VROA.run

#! /bin/sh

# Example showing a calculation of normal Vibrational Raman Optical Activity (VROA).

# For accuracy reasons 'NumericalQuality Good' and EXACTDENSITY are used. 

$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
  VROA True
End

Raman
  IncidentFrequency 2.41 [eV]
End

NumericalDifferentiation
   Parallel nGroups=1
End

Engine ADF
  title VROA TEST H2O2
  
  numericalquality Good
  
  exactdensity
  
  basis
    type TZP
    core None
  end
  
  xc
    gga BLYP
  end
EndEngine

eor

# Note that used basis set is too small to get accurate results. Better is to
# use larger basis sets for such a small molecule, like one of the even
# tempered basis sets (for example Type ET/ET-QZ3P-1DIFFUSE), or use augmented
# basis sets (for example Type AUG/ATZ2P).