Example: CD spectrum with spin-orbit coupling: C2H3I
****************************************************

"Download C2H3I_SOCD.run"

   #!/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
