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Exited States and MO(or Atomic) Surfa... Log Out | Topics | Search
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Unregistered guest
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?
JR Schmidt
Username: Schmidt

Post Number: 101
Registered: 11-2006
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.
Unregistered guest
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?

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