electron transfer: how can I calculate products structure?

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For an electron transfer job one have to find structures of products and reactants. How can I do that with NWChem?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Not entirely sure what you mean here, but I assume you looked at the example in the electron transfer documentation.

In the NWChem input you can specify the product, its electronic structure and geometry. You can run an geometry optimization if needed. The final molecular orbitals of this product state are needed for ET.

You can repeat this for the reactant.

All three steps can be combined in one NWChem inptu deck, with the ET step done last.

Bert




Quote: Jan 31st 4:46 pm
For an electron transfer job one have to find structures of products and reactants. How can I do that with NWChem?

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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?
Edited On 2:16:25 AM PST - Wed, Feb 1st 2012 by Mykyta Khliestov

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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