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