{ "model": "Hchain", "lattice": "chain", "n_sites": 10, "boundary": "O", "params": { "N_up": 5, "N_dn": 5, "R": 1.8, "basis": "none" }, "instance_id": "Hchain/chain_10_O_R1.8_none", "rows": [ { "energy": -5.6644, "sigma": 0.0004, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "ph-AFQMC", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "method_as_published": "AFQMC [phaseless; extrapolated: complete basis set]", "family": "AFQMC / GFMC", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56644(4) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/AFQMC_CBS: -5.66439 0.000391254 | 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 (published 2017-09-28, corrected 2021-03-24), layout text; arXiv:1705.01608v2 (dated 2017-11-08), sources/1705.01608.txt; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (data committed in d54c7fa, 2017-10-09, by the first author) raw file fetched and byte-compared (check.py, scripts/fetch_raw.mjs)", "location": "Table III (first block), R = 1.8 row, AFQMC column (journal p. 031059-20)", "reported_as": "-0.56644(4) per atom", "conversion": "-0.56644 x 10 = -5.66440 Ha total; sigma 4e-05 x 10 = 4e-04", "note": "Journal and arXiv v2 cells identical (Table III (first block): journal text line 1289, arXiv text line 1271). Dataset N_10_OBC/R_1.8/AFQMC_CBS '-5.66439 0.000391254' agrees within the printed digits. N = 10 open chain, R in bohr, N_up = N_dn = 5, CBS extrapolation on basis = none, bound_type extrapolated (RULES 13.4); phaseless AFQMC with UHF trial (Appendix A), own computation.", "secondary_of": null, "source_entry": "h-motta17-afqmc-c1#27 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -5.6567, "sigma": 0.0022, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 2 atoms; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "DMET [fragment of 2 atoms; extrapolated: complete basis set]", "family": "other", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56567(22) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/DMET_2_CBS: -5.65669 0.00216997 | 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": "journal PRX 7, 031059 (2017) text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files fetched 2026-10-24 (run sources/1705.01608-data-raw-dmet-c1.json) and the committed TSV; node scripts out/h-motta17-dmet-c1/verify.mjs, rank.mjs", "location": "Table III (first block), DMET[2] column, R = 1.8 row: arXiv -0.56567(22) (arXiv txt line 1271), journal -0.56567(22) (journal txt line 1289); dataset file N_10_OBC/R_1.8/DMET_2_CBS = '-5.65669 0.00216997' (per atom -0.565669; the table cell is rounded from it, offset -1.0e-6 per atom)", "reported_as": "-0.56567(22) per atom", "conversion": "-0.56567 x 10 = -5.6567 Ha; sigma 0.00022 x 10 = 0.0022 Ha", "note": "instance (chain, OBC, N = 10, N_up = N_dn = 5, R = 1.8 bohr, basis none), fragment size, bound_type extrapolated, sampled false and peer_reviewed agree. sigma is the CBS fitting uncertainty, dataset second column 0.00216997 total = 2.170e-4 per atom; CBS extrapolation per Eqs. (4)-(6) (RHF exponential in x, correlation alpha + beta/x^3).", "secondary_of": null, "source_entry": "h-motta17-dmet-c1#23 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-0.56567(22) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/DMET_2_CBS: -5.65669 0.00216997", "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": -5.66234, "sigma": 0.00006, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "LR-DMC", "ansatz": "AGP", "method_detail": "cc-pVTZ trial basis", "method_as_published": "LR-DMC [AGP trial state, cc-pVTZ trial basis]", "family": "DMC", "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": "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": "-0.566234(6) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/LRDMC_AGP_basis-TZ: -5.66233958498021 5.456042620571262E-005 | 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 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt), regex parse in node; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183 raw file fetched from raw.githubusercontent.com and the committed TSV", "location": "Table III (first block, H10 CBS), row R = 1.8, column LR-DMC(AGP); journal txt line 1289, arXiv txt line 1271; dataset N_10_OBC/R_1.8/LRDMC_AGP_basis-TZ", "reported_as": "-0.566234(6) per atom (journal and arXiv identical); dataset \"-5.66233958498021 5.456042620571262E-005\" (total, second number its uncertainty)", "conversion": "-0.566234 x 10 = -5.66234 Ha total; sigma 6e-6 x 10 = 6e-5 Ha. Dataset -5.66233958498021/10 = -0.566233958 rounds to the printed value; dataset bar 5.456e-6/atom does not round to the printed last digit (6), off by one in the last digit; stored follows the printed (journal) bar.", "note": "Instance chain, open boundary (dataset folder N_10_OBC; Table III is the finite H10 molecule), basis-free (real-space fixed-node LR-DMC, RULES 13.1), neutral S_z = 0 by RULES 13.1 default (no other sector stated). bound_type projected per RULES 13.4 (lattice-regularised DMC); the paper presents the a -> 0 limit of the lattice regularisation (Appendix A 2 b), i.e. the fixed-node energy. Trial state AGP Slater determinant/AGP with Jastrow, determinant basis cc-pVTZ per the dataset file name (basis-TZ, README 'TZ : cc-pVTZ'). Not a record row; no other LR-DMC row or same-number row on this instance in passes/track3 (data/Hchain does not exist, track 3 held).", "secondary_of": null, "source_entry": "h-motta17-lr-dmc#17 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -5.66255, "sigma": 0.00007, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "LR-DMC", "ansatz": "LDA determinant", "method_detail": "cc-pVTZ trial basis", "method_as_published": "LR-DMC [LDA trial state, cc-pVTZ trial basis]", "family": "DMC", "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": "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": "-0.566255(7) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/LRDMC_LDA_basis-TZ: -5.66255024974787 7.394373597314024E-005 | 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 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt), regex parse in node; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183 raw file fetched from raw.githubusercontent.com and the committed TSV", "location": "Table III (first block, H10 CBS), row R = 1.8, column LR-DMC(LDA); journal txt line 1289, arXiv txt line 1271; dataset N_10_OBC/R_1.8/LRDMC_LDA_basis-TZ", "reported_as": "-0.566255(7) per atom (journal and arXiv identical); dataset \"-5.66255024974787 7.394373597314024E-005\" (total, second number its uncertainty)", "conversion": "-0.566255 x 10 = -5.66255 Ha total; sigma 7e-6 x 10 = 7e-5 Ha. Dataset -5.66255024974787/10 = -0.566255025 rounds to the printed value; dataset bar 7.394e-6/atom rounds to the printed bar.", "note": "Instance chain, open boundary (dataset folder N_10_OBC; Table III is the finite H10 molecule), basis-free (real-space fixed-node LR-DMC, RULES 13.1), neutral S_z = 0 by RULES 13.1 default (no other sector stated). bound_type projected per RULES 13.4 (lattice-regularised DMC); the paper presents the a -> 0 limit of the lattice regularisation (Appendix A 2 b), i.e. the fixed-node energy. Trial state LDA Slater determinant/AGP with Jastrow, determinant basis cc-pVTZ per the dataset file name (basis-TZ, README 'TZ : cc-pVTZ'). Not a record row; no other LR-DMC row or same-number row on this instance in passes/track3 (data/Hchain does not exist, track 3 held).", "secondary_of": null, "source_entry": "h-motta17-lr-dmc#18 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -5.6654, "sigma": 0.0005, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "MRCI-F12+Q", "ansatz": null, "method_detail": "(10,10) CASSCF reference, Davidson and F12 corrections; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "MRCI-F12+Q [(10,10) CASSCF reference, Davidson and F12 corrections; extrapolated: complete basis set]", "family": "FCIQMC / CC", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56654(5) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/MRCI+Q+F12_CBS: -5.665370 0.000515 | 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; pdftotext layout text as committed, cells compared by script (tsvcheck.mjs) and by eye", "location": "Table III (first block), column MRCI+Q+F12, row R = 1.8", "reported_as": "-0.56654(5) per atom (Hartree)", "conversion": "-0.56654 x 10 = -5.6654 Ha total; sigma 5e-05 x 10 = 0.0005 Ha", "note": "value, sigma (fit uncertainty of the CBS extrapolation, 'combined uncertainty estimated from the fitting procedures', Sec. IV C), N = 10, OBC, basis = none (CBS limit, RULES.md §13.1/§13.4) and bound_type extrapolated agree; journal and arXiv v2 cells identical; dataset N_10_OBC/R_1.8/MRCI+Q+F12_CBS = '-5.665370 0.000515' agrees within the table's last digit. Sec. IV C: 'The final CBS results are verified with a separate set of MRCI + Q calculations augmented by F12 explicit correlation ... extrapolated using the same procedure as above.'", "secondary_of": null, "source_entry": "h-motta17-misc-1#14 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-0.56654(5) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/MRCI+Q+F12_CBS: -5.665370 0.000515", "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": -5.66558, "sigma": 0.0005, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "MRCI+Q", "ansatz": null, "method_detail": "(10,10) CASSCF reference, Davidson correction; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "MRCI+Q [(10,10) CASSCF reference, Davidson correction; extrapolated: complete basis set]", "family": "FCIQMC / CC", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56655(5) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/MRCI+Q_CBS: -5.665580 0.000502 | 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:1705.01608 (sources/1705.01608.txt, layout text) and journal PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (sources/1705.01608-data-b99a183.tsv); compared by out/h-motta17-mrci-q/check2.mjs", "location": "Table III first block, R = 1.8 row, column MRCI+Q (arXiv line 1271, journal line 1289); dataset N_10_OBC/R_1.8/MRCI+Q_CBS", "reported_as": "-0.56655(5) (Hartree per atom; journal prints the same cell)", "conversion": "-0.56655 x 10 = -5.6655 Ha total; sigma 0.00005 x 10 = 0.0005; dataset -5.665580 0.000502 (total) agrees to the printed digits", "note": "CBS extrapolation of MRCI+Q (RHF exponential + correlation alpha + beta/x^3, Eqs. 4-6) from 4 cc-pVxZ points (x = 2..5; Table IV); reproduced from the dataset's MRCI+Q and RHF values to within the stated uncertainty (unweighted fit). N = 10, OBC, neutral S_z = 0, R in bohr, nuclear repulsion included; basis = none and bound_type extrapolated per RULES 13.4. sigma is the CBS fit uncertainty, not a statistical error.", "secondary_of": null, "source_entry": "h-motta17-mrci-q#22 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "energy", "from": -5.6655, "to": -5.66558, "checked_on": "2026-10-24", "reported_as": "-0.56655(5) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_1.8/MRCI+Q_CBS", "conversion": "repository total -5.665580 / 10 = -0.5665580 per atom; the printed -0.56655 is that value truncated to 5 decimals, not rounded; per atom -0.56655 -> -0.566558, stored as totals (x 10)", "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.", "source_entry": "ruling 1, 2026-10-24" }, { "field": "sampled", "to": false, "reported_as": "-0.56655(5) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/MRCI+Q_CBS: -5.665580 0.000502", "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": -5.635, "sigma": 0.0005, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "PC-NEVPT2", "ansatz": null, "method_detail": "(10,10) CASSCF reference; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "PC-NEVPT2 [(10,10) CASSCF reference; extrapolated: complete basis set]", "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": "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": "-0.56350(5) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/PC-NEVPT2_CBS: -5.635 0.000580229 | 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 (2017-11-06; project PDF re-extracted with pypdf layout mode, out/h-motta17-pc-nevpt2/arxiv_layout.txt, byte-identical to sources/1705.01608.txt) and journal PRX 7, 031059 (2017) (publisher PDF fetched 2026-10-24 into the shared cache, sources/1705.01608-PhysRevX.7.031059.pdf, pypdf layout mode, out/h-motta17-pc-nevpt2/journal_layout.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183, every NEVPT2 file fetched raw from GitHub (sources/1705.01608-data-raw-pc-nevpt2.json) and compared with the committed TSV by out/h-motta17-pc-nevpt2/check.mjs", "location": "Table III, first block, R = 1.8 row, column PC-NEVPT2 (arXiv layout line 1271, journal layout line 1195); dataset file N_10_OBC/R_1.8/PC-NEVPT2_CBS", "reported_as": "-0.56350(5) (Hartree per atom; journal prints -0.56350(5) identically, arXiv v2 the same)", "conversion": "-0.56350 x 10 = -5.635 Ha total; dataset -5.635 0.000580229 (total) = -0.563500 per atom, the table truncates it to 5 decimals (table - dataset/10 = 0)", "note": "basis = none instance (CBS extrapolation, RULES 13.1); method_detail '; extrapolated: complete basis set' right and bound_type approximate right (RULES 13.4: an approximate method stays approximate under CBS extrapolation). Re-derived: RHF_CBS -5.3974043 + alpha from a least-squares fit of E_corr,x = alpha + beta/x^3 to the dataset's PC-NEVPT2 - RHF energies at x = 2, 3, 4 (paper Eqs. 4-6) gives -5.635052, -0.05 mHa total from the dataset CBS -5.635, so the value is the PC-NEVPT2 extrapolation over cc-pVDZ/TZ/QZ. Printed error (5) vs dataset uncertainty 5.80e-5 per atom: 5.8 in the last digit. No duplicate on the instance.", "secondary_of": null, "source_entry": "h-motta17-pc-nevpt2#13 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sigma", "from": null, "to": 0.0005, "checked_on": "2026-10-24", "reported_as": "-0.56350(5) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository b99a183 for comparison", "conversion": "printed (..) read per atom: 0.00005 Ha per atom; per atom null -> 0.00005, stored as totals (x 10)", "reason": "Ruling 2 (2026-10-24): the printed complete-basis fit uncertainty of an approximate CBS row is stored as sigma, as on the paper's extrapolated CBS rows; the journal print wins where print and repository disagree. The generator dropped it (scripts/track3/motta2017.mjs, fixed).", "source_entry": "h-motta17-pc-nevpt2#14 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24" }, { "field": "sampled", "to": false, "reported_as": "-0.56350(5) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/PC-NEVPT2_CBS: -5.635 0.000580229", "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": -5.6638, "sigma": 0.0004, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "RCCSD(T)", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "method_as_published": "RCCSD(T) [extrapolated: complete basis set]", "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": "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": "-0.56638(4) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/RCCSD(T)_CBS: -5.6638 0.000413628 | 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": "sigma", "from": null, "to": 0.0004, "checked_on": "2026-10-24", "reported_as": "-0.56638(4) per atom (Hartree)", "location": "Table III (CBS), column RCCSD(T), row R = 1.8; journal text and arXiv v2 text print the same cell '-0.56638(4)'; dataset file N_10_OBC/R_1.8/RCCSD(T)_CBS = '-5.6638 0.000413628'", "version_read": "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 2017-11-08, PDF stamp 'arXiv:1705.01608v2'), sources/1705.01608.txt; table cells parsed with python (out/h-motta17-rccsd-t--c1/compare.py)", "conversion": "printed (4) on the fifth decimal = 0.00004 Ha per atom; total sigma 0.0004 Ha. Dataset second number 0.000413628 (total) = 0.000041 per atom; per atom null -> 0.00004, stored as totals (x 10)", "reason": "The paper states the CBS value comes 'with a combined uncertainty estimated from the fitting procedures' (Sec. IV C, journal lines 477-479) and prints it in Table III. The generator keeps that uncertainty for every non-sampled CBS row whose bound_type is extrapolated (RCCSD, UCCSD, RHF, UHF CBS rows from the same table keep it) but drops it here only because §13.4 keeps CCSD(T) CBS approximate: line 125 tests bound_type, not CBS. The stated fit uncertainty belongs to the CBS extrapolation, not to the method class.", "source_entry": "h-motta17-rccsd-t--c1#21 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)" }, { "field": "sampled", "to": false, "reported_as": "-0.56638(4) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/RCCSD(T)_CBS: -5.6638 0.000413628", "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": -5.6565, "sigma": 0.0004, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "RCCSD", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "method_as_published": "RCCSD [extrapolated: complete basis set]", "family": "FCIQMC / CC", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56565(4) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/RCCSD_CBS: -5.65649 0.000439936 | 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": "journal PRX 7, 031059 (2017) publisher PDF, pypdf layout extraction (raw/journal-layout.txt), cross-read with the project text sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 PDF (dated November 8, 2017), pypdf layout (raw/arxiv-layout.txt) and sources/1705.01608.txt; data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files fetched raw from GitHub 2026-10-24 (raw/rccsd-files-b99a183.json) and compared with sources/1705.01608-data-b99a183.tsv by check.mjs", "location": "Table III (CBS), second block, column RCCSD, row R = 1.8; journal p. 031059-20 (my layout text line 1227; project journal text line 1301); arXiv v2 Table III (layout line 1305; sources/1705.01608.txt line 1284); dataset file N_10_OBC/R_1.8/RCCSD_CBS", "reported_as": "-0.56565(4) per atom (journal and arXiv v2 identical); dataset N_10_OBC/R_1.8/RCCSD_CBS: -5.65649 0.000439936", "conversion": "-0.56565 x 10 = -5.6565 Ha (total, nuclear repulsion included); sigma 0.000040 x 10 = 0.00040 Ha total; dataset -5.65649 0.000439936 -> -0.5656490 per atom, which the table rounds to print", "note": "Instance agrees: equally spaced H10 chain, open, R = 1.8 bohr, basis = none (CBS extrapolation of the cc-pVxZ sequence, Sec. IV C), N_up = N_dn = 5. bound_type extrapolated (RULES 13.4), sampled false, sigma 0.00004 per atom = the printed fit uncertainty agree. Same-instance values in the dataset: MRCI+Q -5.66558, AFQMC -5.66439; the row lies above the MRCI+Q, AFQMC and LR-DMC CBS values printed in Table III at this R. Duplicate scan: no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number.", "secondary_of": null, "source_entry": "h-motta17-rccsd-c1#20 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-0.56565(4) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/RCCSD_CBS: -5.65649 0.000439936", "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": -5.3974043, "sigma": 0.0001905, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "restricted; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "RHF [extrapolated: complete basis set]", "family": "mean field", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "-5.3974043 0.0001905 (total for N = 10; 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_10_OBC/R_1.8/RHF_CBS 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. | The complete-basis RHF value lies 0.0000518 Ha (total) above the paper's own RHF/cc-pV5Z energy -5.397456069706 on the same geometry, although a finite-basis Hartree-Fock energy bounds the complete-basis limit from above: a property of the fit, noted only, no flag (ruled 2026-10-24).", "secondary_of": null }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-5.3974043 0.0001905 (total for N = 10; second number the stated uncertainty)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.8/RHF_CBS 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": -5.66662, "sigma": 0.0014, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "SBDMRG", "ansatz": null, "method_detail": "sliced basis, grid spacing 0.1; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "SBDMRG [sliced basis, grid spacing 0.1; extrapolated: complete basis set]", "family": "tensor network", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56666(14) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/SBDMRG_CBS: -5.66662 0.00141289 | 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; pdftotext layout text as committed, cells compared by script (tsvcheck.mjs) and by eye", "location": "Table III (second block), column SBDMRG, row R = 1.8", "reported_as": "-0.56666(14) per atom (Hartree)", "conversion": "-0.56666 x 10 = -5.6666 Ha total; sigma 0.00014 x 10 = 0.0014 Ha", "note": "value, sigma (fit uncertainty of the CBS extrapolation, 'combined uncertainty estimated from the fitting procedures', Sec. IV C), N = 10, OBC, basis = none (CBS limit, RULES.md §13.1/§13.4) and bound_type extrapolated agree; journal and arXiv v2 cells identical; dataset N_10_OBC/R_1.8/SBDMRG_CBS = '-5.66662 0.00141289' agrees within the table's last digit. Method detail 'grid spacing 0.1' is from Appendix A 1 b ('For the data presented in Sec. V B, we use a grid spacing of a = 0.1, for which we estimate an error of about 0.1 mEHa per atom'), stated for the CBS data.", "secondary_of": null, "source_entry": "h-motta17-misc-1#49 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "energy", "from": -5.6666, "to": -5.66662, "checked_on": "2026-10-24", "reported_as": "-0.56666(14) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_1.8/SBDMRG_CBS", "conversion": "repository total -5.66662 / 10 = -0.566662 per atom; the printed -0.56666 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.56666 -> -0.566662, stored as totals (x 10)", "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.", "source_entry": "ruling 1, 2026-10-24" }, { "field": "sampled", "to": false, "reported_as": "-0.56666(14) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/SBDMRG_CBS: -5.66662 0.00141289", "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": -5.63332, "sigma": 0.0006, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "SC-NEVPT2", "ansatz": null, "method_detail": "(10,10) CASSCF reference; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "SC-NEVPT2 [(10,10) CASSCF reference; extrapolated: complete basis set]", "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": "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": "-0.56333(6) per atom", "note": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/SC-NEVPT2_CBS: -5.63332 0.000585427 | 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 journal PDF (sources/1705.01608-PhysRevX.7.031059.pdf), pypdf layout mode; arXiv text sources/1705.01608.txt line-for-line identical in this column; dataset raw file fetched at b99a183", "location": "Table III (first block), R = 1.8 row, column SC-NEVPT2 (journal page 20; extracted line: \"1.8 −0.56644ð4Þ −0.56567ð22Þ −0.566234ð6Þ −0.566255ð7Þ −0.56655ð5Þ −0.56654ð5Þ −0.56350ð5Þ −0.56333ð6Þ\")", "reported_as": "-0.56333(6) per atom", "conversion": "-0.56333 x 10 = -5.6333 (total, Hartree); dataset file N_10_OBC/R_1.8/SC-NEVPT2_CBS: \"-5.63332 0.000585427\" (total, then the fit uncertainty), per atom -0.5633320; table minus dataset 0.000002", "note": "Table III value agrees with the authors' dataset within the table's truncation to five decimals (the table truncates: R = 2.0, 2.8, 3.6 dataset -0.560995, -0.535045, -0.514037 print as -0.56099, -0.53504, -0.51403); CBS extrapolation of a perturbative method on the basis = none instance stays approximate (RULES 13.4); N = 10 open chain, R in bohr, Hartree, nuclear repulsion included; method_detail correct. See the ambiguous entry on the dropped extrapolation uncertainty.", "secondary_of": null, "source_entry": "h-motta17-sc-nevpt2#13 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sigma", "from": null, "to": 0.0006, "checked_on": "2026-10-24", "reported_as": "-0.56333(6) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository b99a183 for comparison", "conversion": "printed (..) read per atom: 0.00006 Ha per atom; per atom null -> 0.00006, stored as totals (x 10)", "reason": "Ruling 2 (2026-10-24): the printed complete-basis fit uncertainty of an approximate CBS row is stored as sigma, as on the paper's extrapolated CBS rows; the journal print wins where print and repository disagree. The generator dropped it (scripts/track3/motta2017.mjs, fixed).", "source_entry": "h-motta17-sc-nevpt2#14 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24" }, { "field": "energy", "from": -5.6333, "to": -5.63332, "checked_on": "2026-10-24", "reported_as": "-0.56333(6) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_1.8/SC-NEVPT2_CBS", "conversion": "repository total -5.63332 / 10 = -0.563332 per atom; the printed -0.56333 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.56333 -> -0.563332, stored as totals (x 10)", "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.", "source_entry": "h-motta17-sc-nevpt2#14 (qmbl-verify 2026-10-23/24, ambiguous); ruling 1, 2026-10-24" }, { "field": "sampled", "to": false, "reported_as": "-0.56333(6) per atom", "location": "Table III (first block), R = 1.8 row; sources/1705.01608.txt line 1271; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/SC-NEVPT2_CBS: -5.63332 0.000585427", "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": -5.6623, "sigma": 0.0004, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "UCCSD(T)", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "method_as_published": "UCCSD(T) [extrapolated: complete basis set]", "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": "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": "-0.56623(4) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UCCSD(T)_CBS: -5.66233 0.000406896 | 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": "sigma", "from": null, "to": 0.0004, "checked_on": "2026-10-24", "reported_as": "-0.56623(4) per atom (Hartree)", "location": "Table III (CBS, second block), column UCCSD(T), row R = 1.8; journal text line 1301, arXiv v2 text line 1284, same cell '-0.56623(4)' in both; dataset file N_10_OBC/R_1.8/UCCSD(T)_CBS = '-5.66233 0.000406896'", "version_read": "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; 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", "conversion": "printed (4) on the fifth decimal = 4e-05 Ha per atom; total sigma 0.0004 Ha. Dataset second number 0.000406896 (total) = 4.07e-05 per atom; per atom null -> 0.00004, stored as totals (x 10)", "reason": "Sec. IV C (journal lines 477-479): 'The CBS result is taken as alpha(N,R)+A(N,R), with a combined uncertainty estimated from the fitting procedures', printed in Table III. The generator keeps that uncertainty for non-sampled CBS rows whose bound_type is extrapolated (RCCSD, UCCSD, RHF, UHF CBS rows of the same table keep it) but drops it here because RULES 13.4 keeps CCSD(T) CBS approximate: line 125 tests bound_type, not CBS. Reproduced independently (cbs_refit.py, cbs_err.py): dataset UHF_CBS A plus the intercept alpha of a least-squares fit of E_UCCSD(T),x - E_UHF,x = alpha + beta/x^3 over x = 2,3,4 gives -5.662325 vs dataset -5.66233; the dataset uncertainty equals sqrt(sigma_A^2 + se(alpha)^2) = sqrt(0.0001904^2 + 0.000359128^2) = 0.000406479.", "source_entry": "h-motta17-uccsd-t-#21 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)" }, { "field": "sampled", "to": false, "reported_as": "-0.56623(4) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UCCSD(T)_CBS: -5.66233 0.000406896", "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": -5.6533, "sigma": 0.0004, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "UCCSD", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "method_as_published": "UCCSD [extrapolated: complete basis set]", "family": "FCIQMC / CC", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.56533(4) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UCCSD_CBS: -5.65326 0.000432918 | 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": "journal PDF PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.pdf) and arXiv:1705.01608v2 PDF (dated November 8, 2017), both extracted with pypdf layout mode (out/h-motta17-uccsd-c1/raw/*-layout.txt); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, every UCCSD_* file fetched raw from GitHub on 2026-10-24 (raw/uccsd-files-b99a183.json), byte-equal to the committed TSV", "location": "Table III (second block, CBS), column UCCSD, row R = 1.8; journal and arXiv v2 print the same cell; dataset file N_10_OBC/R_1.8/UCCSD_CBS", "reported_as": "-0.56533(4) per atom (Hartree); dataset '-5.65326 0.000432918' (total)", "conversion": "-0.56533 x 10 = -5.6533; dataset -5.65326 differs by -4.0e-5 Ha total, inside one unit of the printed last digit x N", "note": "bound_type extrapolated on the basis = none instance (RULES 13.4); sigma 0.00004 per atom is the printed CBS fit uncertainty ('a combined uncertainty estimated from the fitting procedures', Sec. IV C), not a statistical error; dataset gives 0.000432918 total = 0.0000433 per atom; UCCSD - RCCSD = 3.19 mHa total (broken-symmetry UHF reference); N_up = N_dn = N/2, OBC, R in bohr, total with nuclear repulsion, bound_type and peer_reviewed agree; no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number", "secondary_of": null, "source_entry": "h-motta17-uccsd-c1#21 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-0.56533(4) per atom", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UCCSD_CBS: -5.65326 0.000432918", "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": -5.4015, "sigma": 0.0002, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "unrestricted; extrapolated: 1/M → 0 (complete basis)", "method_as_published": "UHF [extrapolated: complete basis set]", "family": "mean field", "bound_type": "extrapolated", "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-5.40150(2) (printed as the H10 total, in a column of per-atom values)", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UHF_CBS: -5.4015025 0.0001904 | 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. | The complete-basis UHF value lies 0.00005598 Ha (total) above the paper's own UHF/cc-pV5Z energy -5.40155598146 on the same geometry, although a finite-basis Hartree-Fock energy bounds the complete-basis limit from above: a property of the fit, noted only, no flag (ruled 2026-10-24).", "secondary_of": null }, "sampled": false, "corrections": [ { "field": "sigma", "from": 0.00002, "to": 0.0002, "checked_on": "2026-10-24", "reported_as": "-5.40150(2) (Table III second block, UHF column, R = 1.8; value printed as the H10 total)", "location": "Table III (second block), R = 1.8 row, UHF column: journal txt line 1301, arXiv v2 txt line 1284; dataset file N_10_OBC/R_1.8/UHF_CBS = '-5.4015025 0.0001904'", "version_read": "PRX 7, 031059 (2017) journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 (sources/1705.01608.txt, PDF of 2017-11-07); both print the same cell. Dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw file fetched from GitHub (raw-uhf-b99a183.json), equal to the committed TSV.", "conversion": "The parenthesis is a per-atom uncertainty: (2) on 5 decimals = 0.00002 Ha per atom; total = 0.00002 x 10 = 0.0002 Ha. Dataset second number 0.0001904 Ha is the total (standard error of A in Eq. (4), reproduced exactly by an unweighted 4-point DZ..5Z fit: A = -5.4015025, se 0.0001904); 0.0001904/10 = 0.00001904 per atom, ratio printed/(dataset/10) = 1.05. Stored sigma_per_site 0.000002 = paren / 10, i.e. total 0.00002 = 0.105 x the dataset total.; per atom 0.0000020000000000000003 -> 0.00002, stored as totals (x 10)", "reason": "Every other column of Table III prints a per-atom value with a per-atom (..) that equals the dataset _CBS error / 10 to rounding (R = 2.0: AFQMC (6) vs 0.00059032/10, UCCSD(T) (1) vs 0.000135332/10; R = 3.2: RCCSD (8) vs 0.000786923/10, SBDMRG (14) vs 0.00140136/10). The UHF column prints the total but keeps the per-atom (..): its (..) tracks UHF_CBS error / 10 at all ten R (ratio 0.89-1.48). The generator divided the paren by N a second time, so the stored error bar is 10x too small. Proposed: the printed paren read per atom (alternative: the dataset value 0.00001904 per atom, total 0.0001904). It is a fit uncertainty of an extrapolated row, not a sampling error.", "source_entry": "h-motta17-uhf-c1#28 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)" }, { "field": "sampled", "to": false, "reported_as": "-5.40150(2) (printed as the H10 total, in a column of per-atom values)", "location": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/UHF_CBS: -5.4015025 0.0001904", "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": -5.65634, "sigma": 0.00005, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "VMC", "ansatz": "JAGP", "method_detail": "cc-pVTZ trial basis", "method_as_published": "VMC [AGP determinant with Jastrow factor, cc-pVTZ trial basis]", "family": "classic VMC", "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": "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": "-0.565634(5) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/VMC_AGP_basis-TZ: -5.65634176388069 5.127742243737771E-005 | 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 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 PDF (dated November 8, 2017; own pypdf layout extraction, out/h-motta17-vmc/arxiv_layout.txt); dataset file fetched fresh from raw.githubusercontent.com at b99a183 and at master (identical to the committed TSV)", "location": "Table III (second block, H10 'extrapolated to the CBS limit' table), row R = 1.8, column VMC(AGP); journal text line 1301, arXiv layout line 1305; dataset N_10_OBC/R_1.8/VMC_AGP_basis-TZ", "reported_as": "−0.565634(5) (per atom, Hartree); journal and arXiv v2 identical", "conversion": "-0.565634 x 10 = -5.656340 Ha total; sigma 5e-6 x 10 = 5e-5 Ha. Dataset -5.65634176388069 5.127742243737771E-005 (total) -> -0.565634176 per atom, rounds to the printed value; dataset sigma/10 = 5.128e-6", "note": "chain of N = 10 atoms, open (finite molecule), R = 1.8 bohr, N_up = N_dn = 5 (paper Sec. II: \"We only consider spin-unpolarized systems, with N_up = N_dn = N/2\"), continuum all-electron Hamiltonian Eq. (1) with nuclear repulsion -> basis = none (RULES 13.1); bound_type variational (RULES 13.4); peer_reviewed (PRX 7, 031059). Stored eps and sigma_per_site equal the printed cell. VMC lies 0.600 mHa/atom above the same paper's LR-DMC(AGP) on this instance and 0.916 mHa/atom above MRCI+Q (CBS) (variational ordering holds).", "secondary_of": null, "source_entry": "h-motta17-vmc#17 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -5.65201, "sigma": 0.00006, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "VMC", "ansatz": "SJ", "method_detail": "LDA determinant, cc-pVTZ trial basis", "method_as_published": "VMC [LDA determinant with Jastrow factor, cc-pVTZ trial basis]", "family": "classic VMC", "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": "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": "-0.565201(6) per atom", "note": "Table III (second block), R = 1.8 row; sources/1705.01608.txt line 1284; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.8/VMC_LDA_basis-TZ: -5.65201204830878 6.345493238512738E-005 | 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 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 PDF (dated November 8, 2017; own pypdf layout extraction, out/h-motta17-vmc/arxiv_layout.txt); dataset file fetched fresh from raw.githubusercontent.com at b99a183 and at master (identical to the committed TSV)", "location": "Table III (second block, H10 'extrapolated to the CBS limit' table), row R = 1.8, column VMC(LDA); journal text line 1301, arXiv layout line 1305; dataset N_10_OBC/R_1.8/VMC_LDA_basis-TZ", "reported_as": "−0.565201(6) (per atom, Hartree); journal and arXiv v2 identical", "conversion": "-0.565201 x 10 = -5.652010 Ha total; sigma 6e-6 x 10 = 6e-5 Ha. Dataset -5.65201204830878 6.345493238512738E-005 (total) -> -0.565201205 per atom, rounds to the printed value; dataset sigma/10 = 6.345e-6", "note": "chain of N = 10 atoms, open (finite molecule), R = 1.8 bohr, N_up = N_dn = 5 (paper Sec. II: \"We only consider spin-unpolarized systems, with N_up = N_dn = N/2\"), continuum all-electron Hamiltonian Eq. (1) with nuclear repulsion -> basis = none (RULES 13.1); bound_type variational (RULES 13.4); peer_reviewed (PRX 7, 031059). Stored eps and sigma_per_site equal the printed cell. VMC lies 1.054 mHa/atom above the same paper's LR-DMC(LDA) on this instance and 1.349 mHa/atom above MRCI+Q (CBS) (variational ordering holds).", "secondary_of": null, "source_entry": "h-motta17-vmc#18 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -5.5685, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "VMC", "ansatz": "DeepWF", "method_detail": "real-space neural-network wave function", "method_as_published": "DeepWF", "family": "other NQS", "bound_type": "variational", "bound_type_reason": "real-space NN wavefunction, VMC", "reference": "Jiequn Han, Linfeng Zhang, Weinan E, Solving many-electron Schrödinger equation using deep neural networks, Journal of Computational Physics 399, 108929 (2019), arXiv:1807.07014, doi:10.1016/j.jcp.2019.108929", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:1807.07014 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading (Sonnet reader)", "reported_as": "-5.5685 Ha per total", "note": "Table 1; sources/1807.07014.txt line 338; version read: arXiv text; journal copy not reached (publisher returned HTTP 403 or a login page, 2026-10-21); read again when reachable (RULES.md §8) | Table 1 header line 332 'DeepWF [a.u.]'; caption line 321 'bond length of ... H10 is ... 1.8 a.u.'; line 312 'chain of 10 hydrogen atoms under open boundary conditions' | Nuclear repulsion not stated; -5.57 is of magnitude of total energy of H10 at 1.8 bohr. Continuum. | reader confidence medium", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "arXiv:1807.07014v3 (14 Dec 2018) PDF, pypdf layout mode, sources/1807.07014v3.txt; v1 and v2 also extracted and identical for H10; journal (J. Comput. Phys. 399, 108929) not reached (pdfft HTTP 403, Elsevier API HTTP 429)", "location": "Table 1, row H10, column DeepWF [a.u.]", "reported_as": "-5.5685 (column header DeepWF [a.u.]; total energy of H10)", "conversion": "total as printed: -5.5685 Ha; per atom -5.5685 / 10 = -0.55685 = stored eps", "note": "Open chain of 10 H, R = 1.8 bohr, 5 up + 5 down electrons, continuum all-electron Hamiltonian with nuclear repulsion (Eq. 1), so basis = none is right. Variational: VMC of an antisymmetric DNN state; sampled = true; no error bar located, sigma null. peer_reviewed true (J. Comput. Phys. 2019, confirmed by arXiv jref). Own number, not quoted. No duplicate: the other 17 rows on this instance (all arXiv:1705.01608) carry different values, and data/Hchain does not exist (track held). Row lies above every other row (no exact row on this instance). Cosmetic: the stored note says nuclear repulsion not stated, but Eq. (1) includes Σ Z_I Z_J/|R_I − R_J|; method_detail could carry the architecture (Table A.1). The Ha per total wording is the readers.mjs line-76 template, not the printed text.", "secondary_of": null, "source_entry": "h-p-1807-07014#0 (qmbl-verify 2026-10-23/24, verified)" } } } ], "url": "https://qmbl.org/i/Hchain/chain_10_O_R1.8_none/", "per_site_divisor": 10, "per_site_label": "E/N (Ha)", "best": { "exact": null, "variational": { "energy": -5.65634, "sigma": 0.00005, "method": "VMC", "ansatz": "JAGP", "method_detail": "cc-pVTZ trial basis", "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", "bound_type": "variational", "energy_per_site": -0.565634 }, "projected": { "energy": -5.66255, "sigma": 0.00007, "method": "LR-DMC", "ansatz": "LDA determinant", "method_detail": "cc-pVTZ trial basis", "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", "bound_type": "projected", "energy_per_site": -0.5662550000000001 }, "extrapolated": { "energy": -5.66662, "sigma": 0.0014, "method": "SBDMRG", "ansatz": null, "method_detail": "sliced basis, grid spacing 0.1; extrapolated: 1/M → 0 (complete basis)", "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", "bound_type": "extrapolated", "energy_per_site": -0.566662 }, "approximate": { "energy": -5.6638, "sigma": 0.0004, "method": "RCCSD(T)", "ansatz": null, "method_detail": "extrapolated: 1/M → 0 (complete basis)", "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", "bound_type": "approximate", "energy_per_site": -0.56638 }, "below_exact": [] }, "no_best_reason": null, "record": { "energy": -5.66662, "sigma": 0.0014, "method": "SBDMRG", "ansatz": null, "method_detail": "sliced basis, grid spacing 0.1; extrapolated: 1/M → 0 (complete basis)", "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", "bound_type": "extrapolated", "energy_per_site": -0.566662 }, "no_record_reason": null }