| 11:00:12 AM PST - Fri, Nov 9th 2012 |
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There are a couple of ways one could do this:
1. You reorder the orbitals so that you occupy the orbitals you want using the "swap" option.
2. You can use constrained DFT (with exact exchange, using "xc HFexch", you effectively do an UHF calculation) and force the charge on the atom you want.
Thanks,
Bert
Quote:Cwlzju Nov 9th 9:55 amI have read a paper (Nano Lett. 2011, 11, 1775-1781) about electron transport in Fe2O3. The authors add an extra electrons to one chosen Fe atom in there cluster model.
My question is how these authors made it through NWchem? |