Example: Polarizabilities including spin-orbit coupling: AgI¶

Download AgI_SO_Pol.run

Example shows an frequency-dependent ZORA calculation of complex linear response of AgI including spin-orbit coupling.

The polarizability is calculated using the AORESPONSE key, in which spin-orbit coupling is taken into account. In this case a spin-restricted calculation is required, but, unlike the rest of AORESPONSE, also NOSYM. In this example lifetime effects are included.

$ADFBIN/adf << eor
TITLE AgI,SO-ZORA
basis
 type TZ2P
 core None
end
ATOMS
  Ag   0.0 0.0  1.2723
  I   0.0 0.0  -1.2723
END
symmetry nosym
BeckeGrid
 quality good
End
Relativistic zora spinorbit
aoresponse
 scf
 frequency 1 0.085 HARTREE
 lifetime 0.007
 ALDA
 EL_DIPOLE_EL_DIPOLE
end
END INPUT
eor