Example: Vibrational circular dichroism¶

#! /bin/sh

$ADFBIN/ams << eor

Task SinglePoint

Properties
   NormalModes true
End

System
    Atoms
        N 0 0 0
        H 0 0 1.02445577e+00
        H.2 -8.95690087e-01 4.13994999e-01 -2.75059085e-01
        H.3 -5.58123764e-02 -9.84657022e-01 -2.74917481e-01
    End

    AtomMasses
        H.3 3.01604927
        H.2 2.01410178
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Properties
      VCD true
   End
EndEngine

eor