UT theoretical chemistry code forum

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 oxygen atom


I think it should be 18.XXXX on copper and 8.xxxx on oxygen.


Do you know why the result with restricted calculation is bad and please tell me how to get good one with restricted calculation.

Thank you

If you are trying to integrate in the core region, you will need a very fine grid to get accurate charges. But the numbers don't look too far off if the numbers reported are electron pairs (so 18.58 e on copper and 5.75 e on O).