#! /bin/sh

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

# The VCD keyword can be used to calculate VCD spectra. It is important to note
# that the VCD keyword only works in combination with the keys AnalyticalFreq
# and symmetry NOSYM.

# 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.

$ADFBIN/adf <<eor
Atoms
    N         0.000000    0.000000    0.010272
    H        -0.471582   -0.816803    0.407861
    H.D       0.943163    0.000000    0.407861
    H.T      -0.471582    0.816803    0.407861
End

AtomProps
H.D m=2.014101778
H.T m=3.01604927
End

Basis
  Type TZP
  Core None
End

Symmetry NOSYM

xc
 GGA BP86
end

BeckeGrid
 quality verygood
End

AnalyticalFreq
End

VCD

eor