The charge of a certain atom could be set deliberately?
Just Got Here
2:55:19 AM PST - Fri, Nov 9th 2012
I 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?

Forum Vet
11:00:12 AM PST - Fri, Nov 9th 2012
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 am
I 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?

Just Got Here
11:18:22 PM PST - Sat, Nov 10th 2012
Quote:Bert Nov 9th 10:00 am
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 for you reply. It does help me out.

Wanglai


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