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

Download Phenylnitrene_ZFS.run

The zero-field splitting (ZFS) can be calculated for open shell molecules with electron spin S \(\leq\) 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
RIHartreefock
 useme true
End
EndInput
eor