{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2024:4FGHIGCGXUX6ZGJXYG2X55ML7H","short_pith_number":"pith:4FGHIGCG","schema_version":"1.0","canonical_sha256":"e14c741846bd2fec9937c1b57ef58bf9f0264bbdbf379c22d1a9c0e2d52f6d77","source":{"kind":"arxiv","id":"2402.13046","version":1},"attestation_state":"computed","paper":{"title":"Excited state-specific CASSCF theory for the torsion of ethylene","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Hugh G. A. Burton, Sandra Saade","submitted_at":"2024-02-20T14:35:07Z","abstract_excerpt":"State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical systems of photochemical interest has yet to be fully determined. We investigate the performance of SS-CASSCF theory for the low-lying ground and excited states in the double bond rotation of ethylene. We show that state-specific approximations with a minimal (2e, 2o) active space provide comparable accuracy to state-averaged calculations wit"},"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":"2402.13046","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-02-20T14:35:07Z","cross_cats_sorted":[],"title_canon_sha256":"e6a8ec8b2247cec169674531f7ab31e3ae1ecd2e649e980b3c5c9465668c196d","abstract_canon_sha256":"40d0b65bca53ac5f6db0d9f9e3c10ece104eb7dd49ba7d03b889334597c08e5f"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T07:47:20.139493Z","signature_b64":"CNntJOjMETQUaffEOnoqq+jIKdprDOQCjFu85ve4IFo2Ov6P8XM3+M/9Fg+OYoJOs2DvBCLS4gCTplYhCQvlDA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"e14c741846bd2fec9937c1b57ef58bf9f0264bbdbf379c22d1a9c0e2d52f6d77","last_reissued_at":"2026-07-05T07:47:20.139027Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T07:47:20.139027Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Excited state-specific CASSCF theory for the torsion of ethylene","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Hugh G. A. Burton, Sandra Saade","submitted_at":"2024-02-20T14:35:07Z","abstract_excerpt":"State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical systems of photochemical interest has yet to be fully determined. We investigate the performance of SS-CASSCF theory for the low-lying ground and excited states in the double bond rotation of ethylene. We show that state-specific approximations with a minimal (2e, 2o) active space provide comparable accuracy to state-averaged calculations wit"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2402.13046","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2402.13046/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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":"2402.13046","created_at":"2026-07-05T07:47:20.139084+00:00"},{"alias_kind":"arxiv_version","alias_value":"2402.13046v1","created_at":"2026-07-05T07:47:20.139084+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2402.13046","created_at":"2026-07-05T07:47:20.139084+00:00"},{"alias_kind":"pith_short_12","alias_value":"4FGHIGCGXUX6","created_at":"2026-07-05T07:47:20.139084+00:00"},{"alias_kind":"pith_short_16","alias_value":"4FGHIGCGXUX6ZGJX","created_at":"2026-07-05T07:47:20.139084+00:00"},{"alias_kind":"pith_short_8","alias_value":"4FGHIGCG","created_at":"2026-07-05T07:47:20.139084+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/4FGHIGCGXUX6ZGJXYG2X55ML7H","json":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H.json","graph_json":"https://pith.science/api/pith-number/4FGHIGCGXUX6ZGJXYG2X55ML7H/graph.json","events_json":"https://pith.science/api/pith-number/4FGHIGCGXUX6ZGJXYG2X55ML7H/events.json","paper":"https://pith.science/paper/4FGHIGCG"},"agent_actions":{"view_html":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H","download_json":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H.json","view_paper":"https://pith.science/paper/4FGHIGCG","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2402.13046&json=true","fetch_graph":"https://pith.science/api/pith-number/4FGHIGCGXUX6ZGJXYG2X55ML7H/graph.json","fetch_events":"https://pith.science/api/pith-number/4FGHIGCGXUX6ZGJXYG2X55ML7H/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H/action/timestamp_anchor","attest_storage":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H/action/storage_attestation","attest_author":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H/action/author_attestation","sign_citation":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H/action/citation_signature","submit_replication":"https://pith.science/pith/4FGHIGCGXUX6ZGJXYG2X55ML7H/action/replication_record"}},"created_at":"2026-07-05T07:47:20.139084+00:00","updated_at":"2026-07-05T07:47:20.139084+00:00"}