CCL:G: Experimental and theratical UV calculation
- From: Saurabh Agrawal <Saurabh.Agrawal,+,ucdconnect.ie>
- Subject: CCL:G: Experimental and theratical UV calculation
- Date: Sat, 23 May 2009 18:57:52 +0100
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