Search found 1 match
- Wed Dec 15, 2010 4:00 pm
- Forum: Bader
- Topic: Zero Charge with Gaussian Cube
- Replies: 1
- Views: 9880
Zero Charge with Gaussian Cube
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 ...