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Re^2: excited state geometry opt and intersystem crossing
Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu
Yes, Sanya, this was what I meant. Is it possible to optimize 76 atom molecule efficiently? Can MCSCF confirm minima (frequency calculations)?
Finally, how do I compare that to the ground state calculations, e.g. can I do ground state optimization with MCSCF?thanks
Jonas
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Mon May 31 '10 4:16pm
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