| 11:09:38 AM PDT - Mon, Aug 13th 2012 |
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Is it possible to calculate Raman spectrum using ground state normal modes of the molecule, like it is done in ADF [1] ?
If so, please let me know the keywords,
thanks,
Alex.
ADDED:
because, as far as I understand excited-state finite lifetime [2] calculations could be run using this input:
...
property
response 1 8.8559E-2
damping 0.007
end
raman
resonance
end
task dft raman
it the latter case, I think, numerical derivatives of the gradients (2nd derivatives of energy) are computed.
[1]: http://www.scm.com/Doc/Doc2012/ADF/ADFUsersGuide/page139.html
[2]: http://www.scm.com/Doc/Doc2012/ADF/ADFUsersGuide/page138.html
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