Example: Vibrational Circular Dichroism (VCD): NHDT
***************************************************

"Download VCD_COG_NHDT.run"

   #! /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
