electron transfer: how can I calculate products structure?

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10:41:40 AM PST - Wed, Feb 1st 2012
You will have to somehow force it using fragment guess, maximum overlap or potentially with constraint DFT. Bert Quote:Mykyta Khliestov Feb 1st 10:15 am But what if I don't really know product structure? For instance, if electron transfer from some phenolic radical to the triplet oxygen molecule occurs? If I optimize this complex, I'll get lowest point of the PES. But where can I get "final molecular orbitals of the product state" : oxygen as anion-radical and phenolic cation?

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