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- Mon Dec 14, 2009 7:00 pm
- Forum: Bader
- Topic: atomic chrage
- Replies: 2
- Views: 11743
atomic chrage
Hi all, I was trying to calculate atomic charges from mulliken charges calculated by siesta. I got some result which does not make sense ,like in h20 -- H is negative and O is positive. Then I fond in the mailing list it depend on basis set (in this case I used DZP for both atom). I was trying to ca...