Example: ZFS D tensor, including direct electron spin-spin part: Phenylnitrene¶

#! /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