dorsal/arxiv
View SchemaRules for Minimal Atomic Multipole Expansion of Molecular Fields
| Authors | E. V. Tsiper, K. Burke |
|---|---|
| Categories | |
| ArXiv ID | physics/0311097 |
| URL | https://arxiv.org/abs/physics/0311097 |
| DOI | 10.1063/1.1640995 |
Abstract
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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"abstract": "A non-empirical minimal atomic multipole expansion (MAME) defines atomic\ncharges or higher multipoles that reproduce electrostatic potential outside\nmolecules. MAME eliminates problems associated with redundancy and with\nstatistical sampling, and produces atomic multipoles in line with chemical\nintuition.",
"arxiv_id": "physics/0311097",
"authors": [
"E. V. Tsiper",
"K. Burke"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus",
"physics.bio-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1640995",
"title": "Rules for Minimal Atomic Multipole Expansion of Molecular Fields",
"url": "https://arxiv.org/abs/physics/0311097"
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