#! /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.
"$AMSBIN/ams" <<eor
Task SinglePoint
System
ATOMS
Ag 0.0 0.0 1.2723
I 0.0 0.0 -1.2723
END
End
Engine ADF
TITLE AgI,SO-ZORA
basis
type TZ2P
core None
end
symmetry nosym
allpoints
BeckeGrid
quality good
End
linearscaling 9.0
End
xc
lda VWN
end
relativity
level spin-orbit
end
aoresponse
scf
frequencies 0.085 [Hartree]
lifetime 0.007
ALDA
EL_DIPOLE_EL_DIPOLE
end
EndEngine
eor