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.

$ADFBIN/adf <<eor
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
Basis
 Type TZ2P
 Core None
END
XC
 gga blyp
end
Relativistic ZORA
Charge 0.0 2.0
Unrestricted
HartreeFock
ZFS
eor