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The best electrostatics?

Alexey Nikitin
agilemolecule@gmail.com


Hi

I calculate the electrostatic field around the molecule with MP2 or PBE0.
This works well for most organic molecules, but not for oxidants.
The dipole molecules of nitro compounds are reproduced by MP2 but not PBE0.
The dipole molecules of the azo compounds do not reproduce either.

Are there methods suitable for such compounds?


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