{ "model": "Hchain", "lattice": "chain", "n_sites": 50, "boundary": "O", "params": { "N_up": 25, "N_dn": 25, "R": 2.8, "basis": "STO-6G" }, "instance_id": "Hchain/chain_50_O_R2.8_sto6g", "rows": [ { "energy": -25.2765, "sigma": 0.0007, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "ph-AFQMC", "ansatz": null, "method_detail": "", "method_as_published": "AFQMC [phaseless]", "family": "AFQMC / GFMC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.2765 0.0007 (total for N = 50; second number the stated uncertainty)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/AFQMC_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "arXiv:1705.01608v2 (6 Nov 2017, sources/1705.01608.txt and .pdf) and journal PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files re-fetched from raw.githubusercontent.com (all HTTP 200) and compared with the committed TSV; node scripts compare.mjs, gap.mjs, others.mjs in this folder", "location": "dataset file N_50_OBC/R_2.8/AFQMC_basis-STO", "reported_as": "-25.2765 0.0007", "conversion": "-25.2765 Eh total (file stores the total, nuclear repulsion included); per atom -25.2765 / 50 = -0.50553000; sigma 0.0007 total = 0.0000140000 per atom", "note": "mechanical match: raw GitHub file = committed TSV = reported_as; eps*N and sigma*N reproduce the file to 1e-9; N_up = N_dn = N/2, OBC chain, basis token matches the file's basis key; method AFQMC phaseless, projected, sampled (RULES §13.4); dataset N_50_OBC/R_2.8/DMRG_basis-STO: -25.27479; AFQMC - DMRG = -0.0342 mEh/atom (sigma 0.014 mEh/atom); beyond DMRG's stated max uncertainty 0.05 mEh/atom: -1.13 sigma (inside DMRG's stated uncertainty or above it: no violation); number printed only in the dataset; the paper's tables print H10 and TDL values only (searched both texts for the total and the 5-decimal per-atom value: only coincidental TDL-table matches); no duplicate row on the instance (no other AFQMC row in the sweep file; track 3 has no data/Hchain files)", "secondary_of": null, "source_entry": "h-motta17-afqmc-c2#51 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -25.134224, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 2 atoms", "method_as_published": "DMET [fragment of 2 atoms]", "family": "other", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.134224 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/DMET_2_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (commit 2017-10-09 by the first author), fetched fresh from raw.githubusercontent.com on 2026-10-24 and compared with sources/1705.01608-data-b99a183.tsv; method text: PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text, Appendix A 3 a", "location": "file N_50_OBC/R_2.8/DMET_2_basis-STO (single number, total energy in Hartree with nuclear repulsion)", "reported_as": "-25.134224 (total, Hartree, N = 50)", "conversion": "-25.134224 / 50 = -0.5026844800 Ha per atom; stored eps x N = -25.134224 (difference 0.0e+0)", "note": "N = 50, open chain, R = 2.8 bohr, STO-6G, N_up = N_dn = 25, DMET[2] with FCI solver; bound_type projected (RULES 13.4); no sigma (deterministic). Number first printed in the dataset; not printed in the journal or arXiv v2 tables (text search of both). No other row with this value on the instance; data/Hchain does not exist (track 3 held), so no cross-batch duplicate.", "secondary_of": null, "source_entry": "h-motta17-dmet-c2#64 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-25.134224 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/DMET_2_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -25.28161, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 5 atoms", "method_as_published": "DMET [fragment of 5 atoms]", "family": "other", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.281610 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/DMET_5_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-25.281610 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/DMET_5_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -25.27479, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "DMRG", "ansatz": null, "method_detail": "Block, bond dimension up to 2000", "method_as_published": "DMRG [Block, bond dimension up to 2000]", "family": "tensor network", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.27479 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/DMRG_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom. | Read as the variational energy of the final sweep at bond dimension D = 2000 (Appendix A runs Block with the standard settings of Ref. [66], whose schedule ends at the maximum M; the paper names no extrapolation in the bond dimension). Medium confidence: Ref. [66] also describes extrapolation to zero discarded weight, and the paper does not say whether these energies were extrapolated (ruled 2026-10-24). | reader confidence medium", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (raw file fetched from GitHub, sources/1705.01608-data-raw-dmrg.json, and the committed TSV); paper arXiv:1705.01608 text (dated 2017-11-08) and journal PRX 7, 031059 (2017) text; parsed with python json/str.split", "location": "dataset file N_50_OBC/R_2.8/DMRG_basis-STO (the paper prints no finite-N DMRG value: Tables II-IV have no DMRG column, Table V is TDL)", "reported_as": "-25.27479 (Hartree, total for N = 50, nuclear repulsion included)", "conversion": "total as printed; per atom -25.27479/50 = -0.5054958 = stored eps -0.5054958", "note": "OBC equispaced chain, R in bohr, neutral N_up = N_dn = N/2, basis per file name (README: STO = STO-6G, DZ = cc-pVDZ, TZ = cc-pVTZ); Appendix A lists this (N, basis) among the Block DMRG runs, D up to 2000; no uncertainty printed; bound_type variational kept (paper names no bond-dimension extrapolation)", "secondary_of": null, "source_entry": "h-motta17-dmrg#62 (qmbl-verify 2026-10-23/24, verified)" } }, "corrections": [ { "field": "confidence", "from": "high", "to": "medium", "checked_on": "2026-10-24", "reported_as": "-25.27479 (total for N = 50)", "location": "Appendix A (DMRG) and Ref. [66]", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text", "conversion": "none", "reason": "Ruling 3 (2026-10-24): the Motta 2017 DMRG rows stay variational (final sweep at D = 2000) with medium confidence, since the text does not exclude an extrapolation in the discarded weight.", "source_entry": "ruling 3, 2026-10-24" } ] }, { "energy": -24.4967, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "GW", "ansatz": null, "method_detail": "fully self-consistent", "method_as_published": "GW [fully self-consistent]", "family": "other", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-24.4967 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/SC-GW_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset file fetched raw from GitHub at b99a183 and compared mechanically with the committed TSV (check.mjs); journal and arXiv v2 text searched for the total and the per-atom value at 4-6 digits (textsearch.mjs): no SC-GW print, only coincidental hits in other columns", "location": "data repository file N_50_OBC/R_2.8/SC-GW_basis-STO (number first printed in the dataset; paper is the method reference, Appendix B: 'Data not included in the appendixes are available online [11]')", "reported_as": "-24.4967 (file content, total energy in Hartree)", "conversion": "none: file total = stored total -24.4967 Ha (eps -0.48993400000000004 x 50)", "note": "Raw file, TSV and stored row agree exactly. Instance agrees: N = 50 equally spaced protons, open chain (dataset directory N_50_OBC), R = 2.8 bohr, STO-6G (README: 'STO: STO-6G'), N_up = N_dn = 25 (Sec. II). Method SC-GW = fully self-consistent GW (Sec. III list; App. A 3 c: HF-initialised G, P = GG, W from Dyson, Sigma = -GW, total energy from Sigma and G, beta = 100/Ha, relative precision 1e-7), computed by the paper's collaboration for this study (own result, not quoted); bound_type approximate (RULES 13.4 lists GW), sampled false, sigma null (deterministic, no error bar printed or in the file) agree. Totals include nuclear repulsion (Table II and dataset are the same quantity: per atom x N = file total). SC-GW variant: Hamiltonian H (Pauli 'zero terms' kept, App. A 4 d), not H': the dataset N = 30 and 50 STO-6G values at this R extrapolate linearly in 1/N to -0.490185, 0 mEh from the SC-GW(H) TDL file (-0.490187, = Table V SC-GW) and 26.51 mEh from SC-GW(H') (-0.5167). Lowest exact/variational row on the instance: LDMRG -25.2748 (variational); this row lies 778.1 mEh above it. No duplicate: no data/Hchain file exists, no other sweep row on the instance carries this number from another batch; no other GW row on the instance; no code link or artifacts on the row; no held entry for SC-GW.", "secondary_of": null, "source_entry": "h-motta17-gw#36 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-24.4967 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/SC-GW_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -25.24321959, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "SEET", "ansatz": null, "method_detail": "CI-GF2_m(6,SAO)", "method_as_published": "SEET [CI-GF2_m(6,SAO)]", "family": "other", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.24321959 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/SEET_CI-GF2_mix(6,SAO)_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset file fetched raw from github.com/simonsfoundation/hydrogen-benchmark-PRX at commit b99a183 (raw/seet-files-b99a183.json), compared byte for byte with the committed TSV sources/1705.01608-data-b99a183.tsv and with the stored row (check.mjs); paper conventions from the PRX journal text", "location": "dataset N_50_OBC/R_2.8/SEET_CI-GF2_mix(6,SAO)_basis-STO (number first printed in the dataset; the paper shows the N = 50 values only through the TDL extrapolation, Table V)", "reported_as": "-25.24321959 (total for N = 50, Hartree)", "conversion": "stored eps -0.5048643918 * 50 = -25.24321959; dataset -25.24321959; difference 0", "note": "N = 50, OBC, R = 2.8 bohr, STO-6G (dataset basis key STO, README: STO = STO-6G), N_up = N_dn = 25, total with nuclear repulsion (consistent with the DMRG totals of the same instance), bound_type projected (RULES §13.4), sigma null (deterministic; the file carries no second number), peer_reviewed true, citation to the dataset with the paper as method reference matches RULES §8. method_detail matches the dataset label (paper notation SEET(CI/GF2)-m(6,SAO)). No duplicate: no data/Hchain file exists and no other sweep row on the instance has this number.", "secondary_of": null, "source_entry": "h-motta17-seet#100 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-25.24321959 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/SEET_CI-GF2_mix(6,SAO)_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -25.197649, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "UCCSD(T)", "ansatz": null, "method_detail": "", "method_as_published": "UCCSD(T)", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.197649 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UCCSD(T)_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, repository HEAD on 2026-10-24, README: CC BY 4.0); all 90 UCCSD(T)_* files fetched raw from GitHub (sources/1705.01608-data-raw-uccsd-t.json, out/h-motta17-uccsd-t-/fetch_raw.mjs), byte-equal to the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv; comparison by out/h-motta17-uccsd-t-/check.py; conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated November 8, 2017), qmbl-wt-hydrogen/sources/1705.01608.txt", "location": "dataset file N_50_OBC/R_2.8/UCCSD(T)_basis-STO (the paper prints no UCCSD(T) value for N = 50 in basis STO-6G: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI the thermodynamic limit)", "reported_as": "-25.197649 (Hartree, total for N = 50, nuclear repulsion included)", "conversion": "total as printed; per atom -25.197649 / 50 = -0.503952980 = stored eps -0.50395298", "note": "UCCSD(T) = CCSD with perturbative triples on a UHF reference (journal Sec. III lines 234-237: 'using UHF as a reference state'; dataset README: 'unrestricted coupled-cluster ... perturbative treatment of triples'); PySCF (App. A a); open equispaced chain, N = 50, R = 2.8 bohr, neutral, N_up = N_dn = N/2 (Sec. II), basis STO-6G; total energy in Hartree with nuclear repulsion (C1/C2 card); bound_type approximate per RULES 13.4 (CCSD(T) provisional 2026-10-21); deterministic, no sigma; no duplicate in qmbl-wt-hydrogen/data/ (no Hchain model there: track 3 not loaded)", "secondary_of": null, "source_entry": "h-motta17-uccsd-t-#86 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-25.197649 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UCCSD(T)_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -25.190658, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "UCCSD", "ansatz": null, "method_detail": "", "method_as_published": "UCCSD", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-25.190658 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UCCSD_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "PRX 7, 031059 (2017) journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text (sources/1705.01608.txt, v2 stamp read from the PDF with pypdf); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files re-fetched from GitHub (sources/1705.01608-data-raw-misc-1.json in the run folder), identical to the committed TSV; compared by script (tsvcheck.mjs, fetch_raw.mjs)", "location": "data repository file N_50_OBC/R_2.8/UCCSD_basis-STO (the paper prints no finite-basis H50 value in Tables II-VI; Appendix A 1 a names the H50 cc-pVTZ/cc-pVQZ RCCSD and RCCSD(T) runs: 'H50 with cc-pVTZ and cc-pVQZ basis with this implementation [PySCF]')", "reported_as": "-25.190658 (total, Hartree)", "conversion": "none: the file is the total for N = 50 with nuclear repulsion (Table II STO-6G H10 FCI convention, App. B)", "note": "Value identical to the raw GitHub file and the TSV; N = 50, OBC (N_50_OBC), R = 2.8 bohr, basis STO-6G from the file name suffix, N_up = N_dn = 25 ('We only consider spin-unpolarized systems, with N_up = N_dn = N/2'); bound_type projected per RULES.md §13.4 (full CCSD projected); UHF reference (Sec. III); no exact row exists on this instance, so the 2026-10-24 ruling gives no below-reference flag; sigma null correct (deterministic, no stated uncertainty).", "secondary_of": null, "source_entry": "h-motta17-misc-1#59 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-25.190658 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UCCSD_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -24.6341856684, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "unrestricted", "method_as_published": "UHF", "family": "mean field", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-24.6341856684 (total for N = 50)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UHF_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (data commit d54c7fa by the first author, 2017-10-09; b99a183 is a README update minutes later and still HEAD on 2026-10-24); raw UHF files re-fetched 2026-10-24 into sources/hydrogen-benchmark-PRX-b99a183-uhf/ and sources/1705.01608-data-raw-uhf-c2.json, identical to sources/1705.01608-data-b99a183.tsv for all 70 files; paper read as journal text PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text", "location": "dataset file N_50_OBC/R_2.8/UHF_basis-STO", "reported_as": "-24.6341856684 (file content, Hartree, total for N = 50; no error bar in the file)", "conversion": "stored as the total: -24.6341856684; per atom -24.6341856684 / 50 = -0.492683713", "note": "TSV and raw file agree; instance N = 50, open chain, R = 2.8 bohr, STO-6G (README: STO = STO-6G), N_up = N_dn = 25 (paper: N_up = N_dn = N/2); total in Hartree with nuclear repulsion (dataset convention: N_10 R_1.8 UHF_basis-STO -5.27744870209 / 10 = -0.527745 = Table II UHF column, journal and arXiv v2); UHF 25.467 mEh per atom below RHF of the same basis; bound_type variational (Table I: HF variational 'Yes'; RULES §13.4), sigma null (file holds one number), peer_reviewed true, number first printed in the dataset (the paper prints finite-N UHF only for H10), so the dataset citation is right; no duplicate on the instance (no other UHF row; data/ has no Hchain directory). Cross-check: (E50 - E30)/20 of the STO-6G UHF files reproduces Table V's TDL UHF column to <= 2.1e-5 Eh per atom at every R >= 1.8 (e.g. R = 2.8: -0.493059).", "secondary_of": null, "source_entry": "h-motta17-uhf-c2#64 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-24.6341856684 (total for N = 50)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_2.8/UHF_basis-STO in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -23.36081, "sigma": null, "energy_variance": null, "dof": 50, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "restricted", "method_as_published": "RHF", "family": "mean field", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "J. Hachmann, W. Cardoen & G. K.-L. Chan, Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group, J. Chem. Phys. 125, 144101 (2006), arXiv:cond-mat/0606115, doi:10.1063/1.2345196", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:cond-mat/0606115 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "E_RHF -23.360 81 (total)", "note": "Table VI, R = 2.8 row; sources/cond-mat-0606115.txt line 835; version read: arXiv v3 (journal copy not reached, AIP HTTP 403) | Hartree totals: E_RHF (total, with nuclear repulsion) and E_RHF,el printed side by side; at R = 1.8 bohr E_RHF + E_corr[LDMRG(500)] = -27.03865 against the 2017 STO-6G DMRG -27.03864 for H50.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "arXiv:cond-mat/0606115v3 PDF (re-fetched 2026-10-24, md5 4738461b identical to the shared cache; Table VI identical in v1) and the journal version J. Chem. Phys. 125, 144101 (2006), publisher PDF (AIP cover page, iText metadata 'The Journal of Chemical Physics 2006.125') from the shared cache sources/dl-0606115-c1/jcp-125-144101-caltech.pdf (Caltech repository copy); both parsed with pypdf layout mode; values compared mechanically by compare.py", "location": "Table VI (Symmetric dissociation of H50), R = 2.8 row, column E_RHF; journal p. 144101-10, arXiv v3 p. 11", "reported_as": "E_RHF -23.360 81 (total, hartrees)", "conversion": "total as printed -23.36081; eps = -23.36081/50 = -0.4672162", "note": "open equidistant H50 chain, R = 2.8 a0 (Sec. V: 'stretch all 49 bonds symmetrically and simultaneously to R=1.2, 1.4, ..., 4.2a0'), STO-6G, all 50 electrons in 50 orbitals, neutral closed-shell (Sz = 0 default, RULES 13.1); E_RHF is a total with nuclear repulsion: E_RHF - E_RHF,el (-85.846 62) = 62.48581 Eh equals sum_(i