|Posted on Friday, June 05, 2009 - 1:42 pm: |
Is there a way that I can obtain the excited states and generate the excited states surfaces of atoms or molecules through WebMO?
Post Number: 101
|Posted on Friday, June 05, 2009 - 2:06 pm: |
What you are asking depends on the capabilities of the underlying computational chemistry engine (e.g. Gaussian, GAMESS). This is technically possible, but in general fraught with difficulty and computational expense.
|Posted on Friday, June 05, 2009 - 2:16 pm: |
Thanks and for your answer. We have installed in our WeBMO Gaussian03, GAMESS and MOPAC. Can give me some suggestion on how to try it, for example through Gaussian?