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- Thu Mar 01, 2007 3:26 pm
- Forum: Bader
- Topic: wrong atomic charges
- Replies: 3
- Views: 12879
wrong atomic charges
I'm looking for any hints on what am I doing wrong. I have calculated total charge density distribution from SIESTA/Denchar programs. And was trying to get charges with Bader from the Denchar's output cube file. However Bader's atomic charges computed for alanine amino acid are far from correct. Num...