{"paper":{"title":"Minimally-corrected partial atomic charges for non-covalent electrostatic interactions","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Rebecca Efrat Hadad, Roi Baer","submitted_at":"2017-02-21T00:49:40Z","abstract_excerpt":"We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the \"minimal corrections\" to a reference-set of PACs necessary for reproducing exactly the tensor components of the Cartesian zero- first- and second- molecular electrostatic multipoles. We evaluate the quality of ESP reproduction when \"minimally correcting\" (MC) Mulliken, Hirshfeld or iterated-Hirshfeld reference PACs. In all these cases the MC-PACs significantly improve the ESP while preserving the reference PACs' inv"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1702.06225","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}