Rules for Minimal Atomic Multipole Expansion of Molecular Fields

Details Rules for Minimal Atomic Multipole Expansion of Molecular Fields Rules for Minimal Atomic Multipole Expansion of Molecular Fields

2003-11-20

arxiv.org/abs/physics/0311097v1

Physics

Chemical Physics

3.5 pages, 3 color PS figures embedded

Scientific paper

10.1063/1.1640995

A non-empirical 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.

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