The charge of a certain atom could be set deliberately?

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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?