Calculation of atomic dipole for each atom in molecule seperately.


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Hi, I am not sure what you mean by atomic dipole. Can you clarify ?
However, you could do a charge analysis via Mulliken or Lowdin to assess the change in the charge on the atoms. This can be done by using the mulliken keyword in the dft block or via the property block.

Hope this helps.

Best,
-Niri
niri.govind@pnl.gov