Multicentre multipole expansion

As said above, there is no unique way to represent the solute s charge distribution by a multicentric multipole expansion. This point has been discussed by Stone [71] in the general case and by Rinaldi et al. [26] in the context of the MPE method. The... 

C. Hattig, G. Jansen, B. A. Hess, and J. G. Angyan, Mol. Phys., 91,145 (1997). Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. 2. Dispersion Energies in One-Centre and Multicentre Multipole Expansions. 

Current developments of the MPE continuum model focus on the combination of a multicentric multipole moment expansion of the reaction field combined with a discrete charge representation of the solute charge distribution fitting the electrostatic potential. This scheme leads to a simple formulation that parallels generalized-Born (GB) methods, though in the MPE-GB approach, the only parameter that needs to be defined is the cavity surface [76]. 

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