RE: W:fluorescence spectra calculation

 > The only papers that I have read dealing with emission, have
 > calculated a
 > single value for the energy by calculating the difference
 > between (a) the
 > energy of the lowest energy excited state and (b) the energy
 > of the ground
 > state at the geometry of the excited state. As regards
 See this paper and references 1 and 6 within it:
 Journal of Physical Chemistry B, 2002, 106(44), 11658-11665
 This uses a method based on fluctuation dissipation theory and linear
 response to calculate both absorption and emission spectra, stokes shift and
 spectral widths.
 I hope this helps
 All the best
 Ross
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 |\oss Walker
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