Example: Resonance VROA: H2O2¶

#! /bin/sh

# Example shows a calculation of resonance vibrational Raman optical activity
# (resonance 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

UseSymmetry NO

Task SinglePoint

Properties
  VROA True
End

Raman
  IncidentFrequency 5.15462 [eV]
  Lifetime 0.0037
End

Engine ADF
  Title VROA-RESO TEST H2O2

  NumericalQuality Good

  ExactDensity

  Basis
    Core None
    Type TZP
  End

  SCF
    Converge 1.0e-10
  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).