{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:MDZWOCZLVIF2ORQ753VMK2ESVV","short_pith_number":"pith:MDZWOCZL","schema_version":"1.0","canonical_sha256":"60f3670b2baa0ba7461feeeac56892ad7db045dac78deb4eaef81c4e1d9a7e37","source":{"kind":"arxiv","id":"1705.01678","version":3},"attestation_state":"computed","paper":{"title":"Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.str-el","authors_text":"John Parkhill, Martin Head-Gordon, Susi Lehtola","submitted_at":"2017-05-04T02:30:59Z","abstract_excerpt":"We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is pursued at perfect pairing (PP) and perfect quadruples (PQ) levels of theory for applications on linear polyacenes, which are believed to exhibit strong correlation in the {\\pi} space. While local minima and {\\sigma}-{\\pi} symmetry breaking solutions were found for PP orbitals, no such problems were encountered for PQ orbitals. The PQ orbitals are used for sing"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1705.01678","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.str-el","submitted_at":"2017-05-04T02:30:59Z","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"f5086b750bcb793419db293a9ac431db7506d4e02e4aab2909995f7014c8932e","abstract_canon_sha256":"e24f836475f1247bea6cefa802e784a001595432e4ca21dc3118b1633c320e30"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:21:51.273229Z","signature_b64":"YYGOFRxRCAArW+R7kFkqTs4Q7So9ZE0PL9iKJRBmEPcw0Ng9kYsbi7FmlVJO6nleUK5mZ7UeyZ8pCF/w5vo8Cw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"60f3670b2baa0ba7461feeeac56892ad7db045dac78deb4eaef81c4e1d9a7e37","last_reissued_at":"2026-05-18T00:21:51.272693Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:21:51.272693Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.str-el","authors_text":"John Parkhill, Martin Head-Gordon, Susi Lehtola","submitted_at":"2017-05-04T02:30:59Z","abstract_excerpt":"We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is pursued at perfect pairing (PP) and perfect quadruples (PQ) levels of theory for applications on linear polyacenes, which are believed to exhibit strong correlation in the {\\pi} space. While local minima and {\\sigma}-{\\pi} symmetry breaking solutions were found for PP orbitals, no such problems were encountered for PQ orbitals. The PQ orbitals are used for sing"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1705.01678","kind":"arxiv","version":3},"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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1705.01678","created_at":"2026-05-18T00:21:51.272795+00:00"},{"alias_kind":"arxiv_version","alias_value":"1705.01678v3","created_at":"2026-05-18T00:21:51.272795+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1705.01678","created_at":"2026-05-18T00:21:51.272795+00:00"},{"alias_kind":"pith_short_12","alias_value":"MDZWOCZLVIF2","created_at":"2026-05-18T12:31:31.346846+00:00"},{"alias_kind":"pith_short_16","alias_value":"MDZWOCZLVIF2ORQ7","created_at":"2026-05-18T12:31:31.346846+00:00"},{"alias_kind":"pith_short_8","alias_value":"MDZWOCZL","created_at":"2026-05-18T12:31:31.346846+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV","json":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV.json","graph_json":"https://pith.science/api/pith-number/MDZWOCZLVIF2ORQ753VMK2ESVV/graph.json","events_json":"https://pith.science/api/pith-number/MDZWOCZLVIF2ORQ753VMK2ESVV/events.json","paper":"https://pith.science/paper/MDZWOCZL"},"agent_actions":{"view_html":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV","download_json":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV.json","view_paper":"https://pith.science/paper/MDZWOCZL","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1705.01678&json=true","fetch_graph":"https://pith.science/api/pith-number/MDZWOCZLVIF2ORQ753VMK2ESVV/graph.json","fetch_events":"https://pith.science/api/pith-number/MDZWOCZLVIF2ORQ753VMK2ESVV/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV/action/timestamp_anchor","attest_storage":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV/action/storage_attestation","attest_author":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV/action/author_attestation","sign_citation":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV/action/citation_signature","submit_replication":"https://pith.science/pith/MDZWOCZLVIF2ORQ753VMK2ESVV/action/replication_record"}},"created_at":"2026-05-18T00:21:51.272795+00:00","updated_at":"2026-05-18T00:21:51.272795+00:00"}