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All instances / Hydrogen chain

Hydrogen chain H30 chain, open, R = 3.2, cc-pVDZ

Best values (rules §6)

best variational -0.5216948 DMRG
10.1103/PhysRevX.7.031059 · the lowest unflagged variational energy, a strict variational bound
best projected -0.5240882 SEET
10.1103/PhysRevX.7.031059 · the lowest unflagged projected energy, a projected estimate, which depends on its node or constraint
best approximate -0.5205262 UCCSD(T)
10.1103/PhysRevX.7.031059 · the lowest unflagged approximate energy, an approximate method, whose error has no known sign

Energies as E/N (Ha). Classes are different claims and are not ranked against each other.

The Hamiltonian

H = −½ ∑i ∇i2 − ∑i,I 1/|ri − RI| + ∑i<j 1/|ri − rj| + ∑I<J 1/|RI − RJ|

Hydrogen chain: 30 protons equally spaced on a line, spacing R = 3.2 bohr, open (a finite molecule); N↑ = 15, N↓ = 15. Projected onto the cc-pVDZ basis set; full CI in it is this instance's exact energy. Hartree atomic units, nuclear repulsion included; the energy per atom is E/N.

geometry
chain
atoms
30
boundary
open
N_up
15
N_dn
15
R
3.2
basis
cc-pVDZ
energies
9

Stored as a total energy in Hartree, nuclear repulsion included (rules §13); quoted here as E/N (Ha), the energy per atom (how the conversion works).

Every published energy

Grouped by what the number is. The exact energy comes first where there is one; in every other group the lowest unflagged energy is its best value, and each row's distance is to that best (rules §6).

Strict variational upper bounds (3)

Energies that a variational state reached (VMC, DMRG and MPS at finite bond dimension, PEPS, NQS, VQE). Each is an upper bound on the ground-state energy.

E/N (Ha)distance to class bestσVar(E)V-score methodsourcecodeyearcomment
-0.5216948best variational 0 n/a n/a n/a DMRG
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.5094912 1.2e-2 n/a n/a n/a HF
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.4862468 3.5e-2 n/a n/a n/a HF
peer reviewed
 10.1103/PhysRevX.7.031059 2017

Projected or fixed-node estimates (5)

Variational only within a constraint: fixed-node, constrained-path, GFMC on a trial state. Each depends on its node or constraint, so two of them are not cleanly comparable to each other or to strict bounds.

E/N (Ha)distance to class bestσVar(E)V-score methodsourcecodeyearcomment
-0.5240882best projected 0 n/a n/a n/a SEET
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.5224454 1.6e-3 n/a n/a n/a DMET
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.52174 2.4e-3 3.0e-5 n/a n/a ph-AFQMC
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.5212581 2.8e-3 n/a n/a n/a DMET
peer reviewed
 10.1103/PhysRevX.7.031059 2017
-0.520261 3.8e-3 n/a n/a n/a UCCSD
peer reviewed
 10.1103/PhysRevX.7.031059 2017

Approximate methods (no bound) (1)

Methods that converge to a fixed approximation and not to the exact energy: RPA, finite-order perturbation theory, coupled cluster restricted to some of its terms. Their error has no known sign, so they are compared only with each other (rules §4).

E/N (Ha)distance to class bestσVar(E)V-score methodsourcecodeyearcomment
-0.5205262best approximate 0 n/a n/a n/a UCCSD(T)
peer reviewed
 10.1103/PhysRevX.7.031059 2017

How these numbers were read

Where each number below was read, and how it was checked.

-0.5240882, SEET

Checked 2026-10-20 · 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. -15.72264611 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/SEET_CI-GF2_mix(6,LMO)_basis-DZ 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.

-0.5224454, DMET

Checked 2026-10-20 · 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. -15.673363 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/DMET_5_basis-DZ 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.

-0.52174(3), ph-AFQMC

Checked 2026-10-20 · 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. -15.6521 0.000894427 (total for N = 30; second number the stated uncertainty)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/AFQMC_basis-DZ 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.

-0.5216948, DMRG

Checked 2026-10-20 · 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. -15.650845 0.000015 (total for N = 30; second number the stated uncertainty)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/DMRG_basis-DZ 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

-0.5212581, DMET

Checked 2026-10-20 · 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. -15.637744 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/DMET_2_basis-DZ 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.

-0.5205262, UCCSD(T)

Checked 2026-10-20 · 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. -15.615786 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/UCCSD(T)_basis-DZ 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.

-0.520261, UCCSD

Checked 2026-10-20 · 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. -15.607830 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/UCCSD_basis-DZ 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.

-0.5094912, HF

Checked 2026-10-20 · 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. -15.284737 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/UHF_basis-DZ 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.

-0.4862468, HF

Checked 2026-10-20 · 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. -14.5874027 (total for N = 30)

dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.2/RHF_basis-DZ 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.

Coverage

Newest published number here: 2017.

This instance as data

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