Rules for minimal atomic multipole expansion of molecular fields.
A nonempirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.
Tsiper
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Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
Burke
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