| Dear Saurabh Sure we can, we can compare theoretical calculations with the experimental one. But you should be aware of some points, firstly, your structure should be the optimized one (I don't mean here after optimization, I mean your structure is the structure of the experimental one under solvation effect). About, the number of states, it is depending on you experimental one, for example your experimental lamda max is around 280nm (for example) and your run your TD calculation based on 10 states and found the your excitation states didn't reached the desired one (i.e. 280nm) and stops at 300nm, so you should Add more states. So, there is no optimum number of states. You start with small number and then add more states until reach your desired wavelength. Sure, solvation has a big big effect on your TD calculations and on all calculations in general. And here I would like to send a small experience in studying solvation effect, DON'T Trust always in solvation modeling, Some times you have to add explicit water molecules. Through out the last of weeks I was doing theoretical UV Data for some complexes, so if you like me to have a look on your UV spectra (theoretical and expremental one), send it. But, there is one keyword I couldn't understand its effect, it is called EqSolv. It says makes equilibrium solvation on your system using PCM model. But, it doesn't add solvation model and you need to add solvation model keyword in addition to Eqsolv. I would like to push you forward and say you can get the same exactly UV spectra theoretical as the experimental one, but the problem is to mimic your system well. Sincerely; M. Ibrahim Mahmoud A. A.
Ibrahim Current Address School of Chemistry, University
of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2:-:postgrad.manchester.ac.uk Home
Address Chemistry Department, Faculty of Science, Minia University, Minia 61519,Egypt. M.Ibrahim1982:-:yahoo.com Mobile Phone No.: +20102554083 Land Phone No.: +20226635916
Fax No.: +20862342601 --- On Mon, 5/25/09, Ismael Ortiz Verano ieortizv*bt.unal.edu.co <owner-chemistry:-:ccl.net> wrote:
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