Hi ,
I have calculated bader charges for my system (system with C , F and H) following the instruction as in the web page.
In the ACF.dat I see H atom gainig charge of -0.4 to ~-0.5 which is wrong as I have either CH or CF bonds. Carbon should gain charge from the Hydrogen atoms.
the Zval is ...
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- Thu May 23, 2013 8:32 am
- Forum: Bader
- Topic: bader charges with vasp
- Replies: 1
- Views: 16871