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