Example: ZFS D tensor, including direct electron spin-spin part: Phenylnitrene
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"Download Phenylnitrene_ZFS.run"

   #! /bin/sh


   # The zero-field splitting (ZFS) can be calculated for open shell molecules with
   # electron spin S<=1, using the key ZFS.

   # The direct electron spin-spin part and the spin-orbit contribution to ZFS is
   # evaluated. Can be used in combination with LDA and GGAs. RELATIVISTIC ZORA is
   # also required. The direct electron spin-spin part is calculated if HARTREEFOCK
   # is included as separate keyword. Both Coulomb and (Hartree-Fock like) exchange
   # contributions to the direct electron spin-spin term are calculated. In the
   # spin-orbit coupling no Hartree-Fock like exchange contributions are included.

   $AMSBIN/ams <<eor
   System
     atoms
        C  0.000000  0.000000  1.072671
        C  0.000000  1.232517  0.336828
        C  0.000000  1.216609 -1.046705
        C  0.000000  0.000000 -1.747681
        C  0.000000 -1.216609 -1.046705
        C  0.000000 -1.232517  0.336828
        N  0.000000  0.000000  2.400797
        H  0.000000  2.164354  0.892961
        H  0.000000  2.155064 -1.594614
        H  0.000000  0.000000 -2.833691
        H  0.000000 -2.155064 -1.594614
        H  0.000000 -2.164354  0.892961
     end
   end

   Task SinglePoint

   Engine ADF
     hartreefock
     basis
       core None
       type TZ2P
     end
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 2.0
     unrestricted
     xc
       gga blyp
     end
     zfs
   EndEngine
   eor
