Example: Vibrational Circular Dichroism (VCD): NHDT¶

#! /bin/sh


# Analytical frequencies with subsequent calculation of vibrational circular
# dichroism (VCD)

# Recommended is use to use high accuracy for the geometry optimization which
# one needs to do before the frequency calculation. This simple example is an
# NHDT molecule, which is NH3 where one hydrogen atom is replaced with deuterium
# and another with tritium.

$AMSBIN/ams <<eor
System
  atoms
     N       0.000000    0.000000    0.010272
     H      -0.471582   -0.816803    0.407861
     H       0.943163    0.000000    0.407861 mass=2.014101778
     H      -0.471582    0.816803    0.407861 mass=3.01604927
  end
end

Task SinglePoint

Properties
  VCD Yes
End

Engine ADF
  basis
    core None
    type TZP
  end
  xc
    gga BP86
  end
  beckegrid
    quality verygood
  end
EndEngine

eor