From NWChem
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Just Got Here
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| 3:15:39 AM PST - Wed, Feb 1st 2012 |
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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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Edited On 3:16:25 AM PST - Wed, Feb 1st 2012 by Mykyta Khliestov
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