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