Example: Vibrational circular dichroism¶

#! /bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties
   VCD true
End

System
    Atoms
        N  0.0             0.0             0.0
        H  0.0             0.0             1.02445577
        H -8.95690087e-01  4.13994999e-01 -2.75059085e-01   mass=2.01410178
        H -5.58123764e-02 -9.84657022e-01 -2.74917481e-01   mass=3.01604927
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
EndEngine
eor