# /bin/sh

# Example shows a calculation of the Resonance Raman spectrum (RRS) of HF. In
# this example the RRS is calculated from the geometrical derivatives of the
# frequency-dependent polarizability, including a finite lifetime.

# In the ADF input one then needs to include the subkey FREQUENCIES of the key
# GEOMETRY (numerical frequencies) and include the subkeys RAMAN and LIFETIME of
# the key AORESPONSE.

# Note that used basis set is too small to get accurate results.

$ADFBIN/adf <<eor
title HF ao-raman

BASIS
 F DZP/F
 H DZP/H
END

GEOMETRY
 Frequencies 
 End
END

Symmetry NOSYM

NumericalQuality Good

Atoms
 H 0.0000 0.0000 0.0000
 F 0.0000 0.0000 0.9170
End

aoresponse
 frequency 1 0.52362 Hartree
 lifetime 0.0034
 raman
end

NOPRINT SFO

eor