Example: Resonance Raman, excited state finite lifetime: HF¶

Download HF_ResonanceRaman.run

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.

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

BASIS
 F DZP/F
 H DZP/H
END

GEOMETRY
 Frequencies
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

END INPUT
eor

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