Example: Resonance Raman, excited state finite lifetime: HF¶
Download HF_ResonanceRaman.run
# /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