Example: Polarizabilities including spin-orbit coupling: AgI¶
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