{"paper":{"title":"Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Joonho Lee, Martin Head-Gordon","submitted_at":"2018-12-13T05:11:04Z","abstract_excerpt":"We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C$_{60}$, C$_{36}$, and C$_{20}$ in order to characterize the nature of electron correlation in them. Our analysis is based on (1) the critical regularization strength to restore symmetry breaking in the recently developed regularized orbital optimized second-order M{\\o}ller-Plesset perturbation theory ($\\kappa$-OOMP2), (2) singlet-triplet gaps from various MP2 methods, and (3) natural orbital occupation numbers from restricted coupled-cluster with singles and doubles (RCCSD) and coupled-c"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1812.05266","kind":"arxiv","version":1},"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"}