{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2022:A4V2QNWNOFXRMZYKD56MUBLUMU","short_pith_number":"pith:A4V2QNWN","schema_version":"1.0","canonical_sha256":"072ba836cd716f16670a1f7cca0574650dfcb5f4a12ccf64deaf996dfb304a7b","source":{"kind":"arxiv","id":"2203.09491","version":1},"attestation_state":"computed","paper":{"title":"Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory","license":"","headline":"Including triples only in the core ionization step of STEOM yields K-edge excitation energies nearly as accurate as full triples methods.","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Devin A. Matthews, Megan Simons","submitted_at":"2022-03-17T17:42:41Z","abstract_excerpt":"The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited state via equation-of-motion coupled cluster theory (EOMEE-CC), we extend the alternative similarity-transformed equation-of-motion coupled cluster theory (STEOMEE-CC) by including the core-valence separation (CVS) and correlation of triple excitations only within the calculation of core ionization energies. This new method, CVS-STEOMEE-CCSD+cT, significantly "},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":true,"weak_author_claims":0,"strong_author_claims":1,"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":"2203.09491","kind":"arxiv","version":1},"metadata":{"license":"","primary_cat":"physics.chem-ph","submitted_at":"2022-03-17T17:42:41Z","cross_cats_sorted":[],"title_canon_sha256":"d515f11aca3150c0f239076e17641d5f0b6efd00bf27dafe92e135293d11c896","abstract_canon_sha256":"f48932d6f9a488f4835d52395d845c1d6973dffc149e6a60b9f3a90694598b3f"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-17T23:39:21.703493Z","signature_b64":"uFEvc8HeHpyADkCC79A/Y6WUcSsAWWvxIhaG/CL5rOkxDQzldzEsKcVHfFcQ2MaDpK4unGNNRFhNcEc1MPx6Dw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"072ba836cd716f16670a1f7cca0574650dfcb5f4a12ccf64deaf996dfb304a7b","last_reissued_at":"2026-05-17T23:39:21.702905Z","signature_status":"signed_v1","first_computed_at":"2026-05-17T23:39:21.702905Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory","license":"","headline":"Including triples only in the core ionization step of STEOM yields K-edge excitation energies nearly as accurate as full triples methods.","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Devin A. Matthews, Megan Simons","submitted_at":"2022-03-17T17:42:41Z","abstract_excerpt":"The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited state via equation-of-motion coupled cluster theory (EOMEE-CC), we extend the alternative similarity-transformed equation-of-motion coupled cluster theory (STEOMEE-CC) by including the core-valence separation (CVS) and correlation of triple excitations only within the calculation of core ionization energies. This new method, CVS-STEOMEE-CCSD+cT, significantly "},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"CVS-STEOMEE-CCSD+cT significantly improves on CVS-EOMEE-CCSD and unmodified CVS-STEOMEE-CCSD when compared to full CVS-EOM-CCSDT for K-edge core-excitation energies.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"That restricting triples to the core-ionization step captures the dominant orbital-relaxation effect without needing triples in the valence excitation manifold.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"CVS-STEOMEE-CCSD+cT recovers most of the accuracy gain from full triples for core-excitation energies at lower cost by restricting triples to the core-ionization calculation.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Including triples only in the core ionization step of STEOM yields K-edge excitation energies nearly as accurate as full triples methods.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"a61afa3c3b4bd154f8c19ff4f1627362e81ea38e1611cf6cc5f85c52a038b118"},"source":{"id":"2203.09491","kind":"arxiv","version":1},"verdict":{"id":"37ada32a-1faf-43d0-9bda-2bf062182a3e","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-14T22:07:58.491885Z","strongest_claim":"CVS-STEOMEE-CCSD+cT significantly improves on CVS-EOMEE-CCSD and unmodified CVS-STEOMEE-CCSD when compared to full CVS-EOM-CCSDT for K-edge core-excitation energies.","one_line_summary":"CVS-STEOMEE-CCSD+cT recovers most of the accuracy gain from full triples for core-excitation energies at lower cost by restricting triples to the core-ionization calculation.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"That restricting triples to the core-ionization step captures the dominant orbital-relaxation effect without needing triples in the valence excitation manifold.","pith_extraction_headline":"Including triples only in the core ionization step of STEOM yields K-edge excitation energies nearly as accurate as full triples methods."},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":1,"strong_count":1,"snapshot_sha256":"5e3b23b793a24ad44d50f012bed3c12f7c9e9c566d826ad85b79440943422c6c"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"2203.09491","created_at":"2026-05-17T23:39:21.702987+00:00"},{"alias_kind":"arxiv_version","alias_value":"2203.09491v1","created_at":"2026-05-17T23:39:21.702987+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2203.09491","created_at":"2026-05-17T23:39:21.702987+00:00"},{"alias_kind":"pith_short_12","alias_value":"A4V2QNWNOFXR","created_at":"2026-05-18T12:33:33.725879+00:00"},{"alias_kind":"pith_short_16","alias_value":"A4V2QNWNOFXRMZYK","created_at":"2026-05-18T12:33:33.725879+00:00"},{"alias_kind":"pith_short_8","alias_value":"A4V2QNWN","created_at":"2026-05-18T12:33:33.725879+00:00"}],"events":[],"event_summary":{},"paper_claims":[{"claim_id":"65e1b422-622e-4e12-93d8-c9c8fb84600a","handle":"megansimons","display_name":"Megan Simons","verification":"orcid_verified","verification_note":"Auto-claimed from ORCID 0000-0001-9457-7019 at registration","role_label":null,"open_disputes":0}],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU","json":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU.json","graph_json":"https://pith.science/api/pith-number/A4V2QNWNOFXRMZYKD56MUBLUMU/graph.json","events_json":"https://pith.science/api/pith-number/A4V2QNWNOFXRMZYKD56MUBLUMU/events.json","paper":"https://pith.science/paper/A4V2QNWN"},"agent_actions":{"view_html":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU","download_json":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU.json","view_paper":"https://pith.science/paper/A4V2QNWN","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2203.09491&json=true","fetch_graph":"https://pith.science/api/pith-number/A4V2QNWNOFXRMZYKD56MUBLUMU/graph.json","fetch_events":"https://pith.science/api/pith-number/A4V2QNWNOFXRMZYKD56MUBLUMU/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU/action/timestamp_anchor","attest_storage":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU/action/storage_attestation","attest_author":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU/action/author_attestation","sign_citation":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU/action/citation_signature","submit_replication":"https://pith.science/pith/A4V2QNWNOFXRMZYKD56MUBLUMU/action/replication_record"}},"created_at":"2026-05-17T23:39:21.702987+00:00","updated_at":"2026-05-17T23:39:21.702987+00:00"}