We did test of the bader analysis, and got the same results. We used bader analysis for several different systems, and got pretty reasonable results.
However, when we add Nitrogen in the system, the N charges seems to go crazy. The atomization energy calculated from VASP and Dmol3 agrees well, so ...
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- Thu Apr 17, 2008 4:45 pm
- Forum: Bader
- Topic: wrong bader charge for N
- Replies: 1
- Views: 7727