Example: Polarizabilities including spin-orbit coupling: AgI

Download AgI_SO_Pol.run

#! /bin/sh

# 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
  allpoints
  BeckeGrid
   quality good
  End
    linearscaling 9.0
  End
  xc
    lda VWN
  end
  Relativistic zora spinorbit
  aoresponse
    scf 
    frequency 1 0.085 HARTREE
    lifetime 0.007
    ALDA
    EL_DIPOLE_EL_DIPOLE
  end
eor