Rules for minimal atomic multipole expansion of molecular fields.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- The Journal of chemical physics
دوره 120 3 شماره
صفحات -
تاریخ انتشار 2004