CCL:G: Experimental and theratical UV calculation

[David Gallagher <gallagher.da(~)gmail.com>]

 Hi Saurabh,

 There are various issues that can explain possible discrepancies between
 experimental and theoretical UV spectra, including geometry, solvation
 and vibrational fine structure, etc.  The key issues are discussed
 and illustrated in a slide presentation posted at
 
 http://cacheresearch.com/presentations.html (top of page).

 I hope this helps.
 Regards,
 David Gallagher
 CACheResearch.com

 
 At 10:57 AM 5/23/2009, Saurabh Agrawal Saurabh.Agrawal!A!ucdconnect.ie
 wrote:
> Hello,
>
>  I have calculated UV absorption spectrum for some molecules using
>  Gaussian. With the following basis set and cards.
>
>  #p B3LYP/6-31g** TD(Singlet,NSTATES=15) guess=read geom=check
>
>  The results I got are considerably different from experimental results.
>  
>
>  1) Can we compare the theoretical results with experimental results? I
>  appreciate if some one could send link for some basic notes on
>  it.
>
>  Sincere regards,
>
>  Saurabh
>
>  
>
>  Saurabh Agrawal,
>  PhD Student,
>  Department of Chemical and Bioprocess Engineering,
>  UCD, Belfield,
>  Dublin-4, Ireland