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by jaisudha
Thu Aug 23, 2007 7:30 pm
Forum: Bader
Topic: bader charge analysis
Replies: 1
Views: 8302

bader charge analysis

Hello, I downloaded Bader charge code (http://theory.cm.utexas.edu/bader/) and used the same for the charge analysis. I used output chgcar from the optimization calculation (using PAW ) to calculate charge on my system. My system consists of CF3OCF2CF2SO3H with H2O molecules. I use PBC for static ca...