Is there a way to extract partial charges of atoms through the electrostatic contribution of SAPT (e.g., fitting the energy curve obtained to the Coulomb potential)?
Or does this not make physical sense?
Thanks in advance.
The question is a bit too broad.
Yes, the electrostatic term in SAPT is physical meaningful.
You can fit atomic charges to an energy curves, but you would need to constrain the monomer’s atomic charges to something meaningful (monomer dipoles at least) or your fit can end up in bogus charges.
But it may become tricky when you have strong charge-penetration effects and the density-overlapping region differs strongly from the long-range behaviour.
You will always have a certain dimer and orientation bias in these partial charge, so one needs to be careful how to use them.