Hi,
Can I ask something?
I am trying to get bader charges from gaussian program.
I calculated using rob3lyp method(acatually, it was fine bader charges using unrestricted calculation),
But the bader charges with restrited calculation are not good.
for example CuO,
9.2896 on copper and 2.8751 on ...
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- Thu Jul 22, 2010 8:37 pm
- Forum: Bader
- Topic: bader charge with restricted calculation
- Replies: 1
- Views: 8280