#! /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