{"paper":{"title":"On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C$_6$ coefficients","license":"http://creativecommons.org/licenses/by/4.0/","headline":"TPSS0 and QTP01 rank highest among Kohn-Sham functionals for dynamic polarizabilities while O3LYP leads for C6 coefficients.","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Ajith Perera, Peter R. Franke, Rodney J. Bartlett, Rodrigo A. Mendes","submitted_at":"2026-03-16T18:13:53Z","abstract_excerpt":"This work is the second in the series \"On the performance of QTP functionals applied to second-order response properties.\" In the first paper (J. Chem. Phys. 162, 054105, 2025), we demonstrated the good performance of Quantum Theory Project functionals in predicting static perturbed second-order properties, such as static polarizabilities, nuclear magnetic resonance (NMR) spin-spin coupling constants, and NMR chemical shifts. In the present study, we focus on frequency-dependent properties, namely dynamic polarizabilities and C$_6$ dispersion coefficients. For completeness, a total of 25 excha"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"Among Kohn-Sham calculations, TPSS0 and QTP01 showed the best overall performance for dynamic polarizabilities. The best overall performance was obtained with O3LYP; however, the first eleven ranked functionals show very similar accuracy. Within the QTP family, QTP01 and LC-QTP provide the best results for C6 coefficients.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"That EOM-CCSD provides a sufficiently accurate reference to rank functionals reliably, especially near excitation poles where the pole structure of CO was assessed and at the highest frequency where CC3 and EOM-CCSD differ.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"TPSS0 and QTP01 rank highest for dynamic polarizabilities while O3LYP leads for C6 coefficients, with QTP01 and LC-QTP best within the QTP family and results close to EOM-CCSD.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"TPSS0 and QTP01 rank highest among Kohn-Sham functionals for dynamic polarizabilities while O3LYP leads for C6 coefficients.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"66e609ceaa1236c86df92b90d23f1c1f0ee34562a82cb524a7be7157908a992d"},"source":{"id":"2603.15788","kind":"arxiv","version":2},"verdict":{"id":"1c3f71ae-ca42-4f9f-97b6-fafe0336480a","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-15T09:50:11.987969Z","strongest_claim":"Among Kohn-Sham calculations, TPSS0 and QTP01 showed the best overall performance for dynamic polarizabilities. The best overall performance was obtained with O3LYP; however, the first eleven ranked functionals show very similar accuracy. Within the QTP family, QTP01 and LC-QTP provide the best results for C6 coefficients.","one_line_summary":"TPSS0 and QTP01 rank highest for dynamic polarizabilities while O3LYP leads for C6 coefficients, with QTP01 and LC-QTP best within the QTP family and results close to EOM-CCSD.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"That EOM-CCSD provides a sufficiently accurate reference to rank functionals reliably, especially near excitation poles where the pole structure of CO was assessed and at the highest frequency where CC3 and EOM-CCSD differ.","pith_extraction_headline":"TPSS0 and QTP01 rank highest among Kohn-Sham functionals for dynamic polarizabilities while O3LYP leads for C6 coefficients."},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":1,"snapshot_sha256":"8fe15f200e37f0a01ab81eddc49067613c6377a8755bfef4be5e66ca4be45728"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}