Example: MCD including zero-field splitting: H2O
************************************************

"Download H2O_MCD_ZFS.run"

   #! /bin/sh


   # Example for the calculation of magnetic circular dichroism (MCD) including
   # zero-field splitting (ZFS). If the subkey MCD is included in the key
   # EXCITATIONS the MCD parameters of the calculated excitations are calculated (A
   # and B terms). The keys RELATIVISTIC ZORA and SOMCD are required for a
   # calculation of temperature-dependent C terms. The key ALLPOINTS is required
   # for an MCD calculation (if the molecule has symmetry). For zero-field
   # splitting (ZFS) the electron spin S<=1.


   $AMSBIN/ams <<eor
   System
     atoms
       O            0.0000    0.0000    0.0000              
       H            0.0000   -0.7071    0.7071
       H            0.0000    0.7071    0.7071
     end
     charge 2
   end

   Task SinglePoint

   Engine ADF
     title water MCD with zero-field splitting
     allpoints
     excitations
       lowest 20
       mcd NMCDTERM=5 NODIRECT NTEMP=2 TMIN=1.0 TMAX=300.0 NBFIELD=2 BMIN=1.0 BMAX=8.0
       onlysing
     end
     basis
       type DZP
     end
     relativity
       level scalar
       formalism ZORA
     end
     somcd
     spinpolarization 2
     unrestricted
     zfs
   EndEngine
   eor

