"A charge analysis derived > from an atomic multipole expansion" Thole, van Duijnen, "A general population analysis preserving the dipole moment”īased on a multipole expansion (used in ADF for the Coulomb potential) we have extended this to Mulliken charges do not reproduce the dipole (or higher) moment, but can be made to do so easily: But very dependent on the size of the basis set. Mulliken charges are flawed in many aspects, but we know how and why, and therefore we accept its use, Here is a good starting point for anyone that wants to explain one of the above types of partial charge in the format of my (Nike Dattani's) answer. Perhaps we can get an answer explaining each of the following types of partial charge: I wonder what are the differences between the methods, such as pros and cons.
I know about the following types of partial charge: Mulliken, Bader, Qeq. I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT.
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