Example: Excitation energies including spin-orbit coupling for open shell: PbF¶

Download PbF_excisou.run

#!/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