#!/bin/sh
# Example for the calculation of an electronic CD spectrum including spin-orbit coupling
# for the molecule Iodoethene.
# The lowest 3 excited states have high triplet character, but due to spin-orbit coupling
# have non-negligible singlet character, such that the electronic CD spectrum is non-zero.
# Phosphorescence dissymmetry factors are calculated.
$AMSBIN/ams <<eor
System
atoms
C -0.016815 0.033201 -0.680171
I -0.322076 1.796278 -1.883624
C -0.019887 0.012368 0.646966
H -0.185572 -0.930351 1.163416
H 0.141293 -0.844352 -1.293414
H 0.134807 0.889756 1.262747
end
end
Task SinglePoint
engine ADF
numericalquality Good
excitations
cdspectrum
fullkernel
lowest 4
end
basis
PerAtomType Symbol=C File=ZORA/DZP/C
PerAtomType Symbol=H File=ZORA/DZ/H
PerAtomType Symbol=I File=ZORA/TZP/I
end
relativity
level spin-orbit
end
title iodoethene-socd
xc
LibXC BP86
end
endengine
eor