Subject: Re: CCL:ab-initio calculation of UV/VIS-spectra

From: Nilofar Khaledi <[email-masked]>
Date: Sat, 15 Nov 1997 13:40:40 -0500 (EST)

Dear oliver, it seems like you may need to review one of the
abinitio calcualtion books becuase it seems to be a difficult task but it
think it should be calculated from the orbital energies based on raman
efefct and Jabolanski diagram and other methods of calcualtion the enrgy
levels. 

best,

Nili kahledi

On Thu, 13 Nov 1997, Oliver Kohlbacher wrote:

> Dear CLLers,
> 
> what possibilities do exist to predict UV/VIS spectra of
> aromatic compounds? To my understanding, it should be possible
> to predict them from the orbital energies obtained by a
> CI calculation. How difficult is this task? 
> And how to get intensities?
> 
> Thanks for any advice,
>   Oliver
> 
> 
> -- 
> ----
>  Oliver Kohlbacher   ([email-masked])
>  Max-Planck-Institut fuer Informatik, Im Stadtwald, 66121 Saarbruecken
>  Tel.: 0681-9325-505 Fax: 0681-9325-199
> 
> 
> 
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