#!/bin/sh
# Application of a spin-orbit coupled relativistic excitation energy calculation
# for an open-shell system. Note that the used method used is highly
# approximate. In this example the effect of spin-orbit coupling is large, in
# which case this method can be of use.
# First a scalar relativistic calculation is performed with symmetry. The
# resulting scalar relativistic adf.rkf file is used as fragment in the spin-orbit
# coupled calculation. Using a scalar relativistic fragment is not necessary,
# but makes the identification of the spin-orbit coupled results easier.
AMS_JOBNAME=PbF_SR $AMSBIN/ams <<eor
System
atoms
Pb 0 0 0
F 0 0 2.06
end
end
Task SinglePoint
Engine ADF
basis
core None
type TZ2P
end
relativity
level scalar
formalism ZORA
end
xc
gga bp86
end
EndEngine
eor
# Next the spin-orbit coupled excitation unrestricted calculation is performed.
# The Tamm-Dancoff approximation (TDA) is needed and symmetry NOSYM should be
# used. Best is to use the noncollinear approximation.
AMS_JOBNAME=PbF_SO $AMSBIN/ams <<eor
System
atoms
Pb 0 0 0 adf.f=PbF
F 0 0 2.06 adf.f=PbF
end
end
Task SinglePoint
Engine ADF
excitations
lowest 14
end
fragments
PbF PbF_SR.results/adf.rkf
end
relativity
level spin-orbit
formalism ZORA
spinorbitmagnetization noncollinear
end
symmetry nosym
tda
unrestricted
xc
gga bp86
end
EndEngine
eor