Example: Excitation energies including spin-orbit coupling for open shell: PbF¶
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 TAPE21 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.
$ADFBIN/adf << eor Atoms Pb 0 0 0 F 0 0 2.06 End Basis Type TZ2P Core None End relativistic scalar zora xc gga bp86 end End input eor mv TAPE21 PbF.t21 rm logfile
Next the spin-orbit coupled excitation unrestricted calculation is perfomed. The Tamm-Dancoff approximation (TDA) is needed and symmetry NOSYM should be used. Best is to use the noncollinear approximation.
$ADFBIN/adf << eor Atoms Pb 0 0 0 f=PbF F 0 0 2.06 f=PbF End Fragments PbF PbF.t21 End relativistic spinorbit zora xc gga bp86 end unrestricted noncollinear symmetry nosym tda excitations lowest 14 end End input eor