Dear all
i'm trying to calculate Bader charge in a bioinorganic system containing Mg2+, but my output file i have some charges = 0 (expecially on H atoms).
I have read some posts about including all the core electrons in order to avoid zero charges, but i'm not able to get different results with ...
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- Wed Dec 15, 2010 4:00 pm
- Forum: Bader
- Topic: Zero Charge with Gaussian Cube
- Replies: 1
- Views: 9930