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