{"record":{"author":{"account_ref":null,"orcid":null},"builds_on":[],"content_schema":"pubphys.content.revision/1","content_sha256":"09e3cc8881cd56280c8c0576d9eaff77ca1dfb58927c567ba790979643be4f6a","created":"2026-10-03T07:17:58Z","files":[],"origin":{"assisted_by":[],"kind":"seed"},"parents":["5475cf5dc5b1a72283d26dc95dc6e00d7ea4e00096a7c6492e409a1816eeb011"],"salt":"c85485762257643db7ff122ee54fc87e5eedf4c50114cf6623eb652a7dcd0d88","schema":"pubphys.record/2","site":"pubphys.com","target":null,"type":"revision"},"content":{"answer_type":"value","assisted_by":[],"external_id":"chem.reference-methods.cc-dmc-large-complexes","kind":"well-posed","literature_status":"partially-resolved","n":"1","parents":[],"plain":"For pairs of big molecules held together by weak attractions, such as two stacked coronene discs, the two most trusted methods disagreed on the binding energy by several kilocalories per mole. Which one is right, and why, decides what counts as the correct answer for every cheaper method.","posed_since":"2021","precise":"For noncovalent complexes of about 50 to 200 atoms (the coronene dimer, the C60 in a cycloparaphenylene ring complex, and the L7 and S30L type sets), determine the basis-set-limit interaction energy $E_{\\mathrm{int}}$ to 0.5 kcal/mol and the source of the discrepancy of up to several kcal/mol between CCSD(T) and fixed-node diffusion Monte Carlo (DMC) reported in 2021. An answer is agreement between a modified coupled-cluster method and DMC with controlled fixed-node, time-step and finite-size errors on the same geometries.","problem_ref":null,"references":"","settled_by":"Independent coupled-cluster calculations beyond perturbative triples and DMC with reduced fixed-node error converging to the same $E_{int}$ on the 2021 benchmark complexes.","status_note":"In 2025 Schafer, Irmler, Gallo and Gruneis (Nature Communications, https://doi.org/10.1038/s41467-025-64104-8) traced the main source of the gap to the coupled-cluster treatment and proposed modified methods; agreement to $0.5\\,\\mathrm{kcal}/\\mathrm{mol}$ across the full set is not yet shown.","title":"Coupled-cluster versus Monte Carlo binding energies of large molecular complexes","topic_ref":"db0a74b17cddd433a8529c6f5d0266089a106dbf62dceceaa234267c8c0478e0"},"attested":{"attestation":{"batch":null,"client_id":null,"id_token_sha256":null,"kind":"platform"},"record_hash":"9c6b21eccfbfc7a1be6f586e083b65642f2e0b2d9f69371cdb28ea5609be6691","schema":"pubphys.attested/1"},"envelope":{"attested_hash":"7fd0cd08986e9622f26a07e00fbc95896fc495fc8bb854aafab4d2ef5099c8a7","platform_signature":{"key_id":"c6afc19b31429869751f06879c75cd64ea92654423d15b44be775bf1310a60da","sig":"cOvra6gGwLqz_SvIJ77Lf6Zk739wBVsN5ci30jpoVilyILGo9eTLvgEciLFOpAqGJuuMq0n5yWJJSopRXTHjBQ"},"schema":"pubphys.envelope/1"},"record_hash":"9c6b21eccfbfc7a1be6f586e083b65642f2e0b2d9f69371cdb28ea5609be6691","leaf_index":895}