| 1:39:28 PM PST - Tue, Jan 31st 2012 |
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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 pmFor an electron transfer job one have to find structures of products and reactants. How can I do that with NWChem? |