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arxiv: 2605.19860 · v1 · pith:WG3IE5HMnew · submitted 2026-05-19 · ⚛️ physics.chem-ph

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry

Aditya Barman , Gregory H. Jones , Jan M. L. Martin This is my paper

Pith reviewed 2026-05-20 01:55 UTC · model grok-4.3

classification ⚛️ physics.chem-ph
keywords CCSDTQopen-shellbasis set convergencethermochemistrypost-CCSDT(Q)electron affinityozoneW4-08
0
0 comments X

The pith

A single-shot CCSDTQ(5)Λ-CCSDT(Q)Λ correction efficiently handles post-CCSDT(Q) terms by exploiting opposing basis-set trends in difficult molecules.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper extends an existing CCSDTQ code to handle open-shell cases with UHF and ROHF references and tests its performance on the W4-08 thermochemical set. It shows that the difference between CCSDTQ and CCSDT(Q)Λ converges more slowly than the (5)Λ term for molecules like B2 and O3, yet the two corrections move in opposite directions with basis-set size. This opposition makes a combined single-shot correction practical. The work also notes that less spin-contaminated reference solutions produce smoother energetics for radicals. The resulting best value for the adiabatic electron affinity of ozone matches experiment closely.

Core claim

Extending CCSDTQ to UHF and ROHF references enables systematic study of post-CCSDT(Q) corrections; for challenging cases the CCSDTQ–CCSDT(Q)Λ and (5)Λ contributions oppose each other in their basis-set dependence, so a single combined CCSDTQ(5)Λ–CCSDT(Q)Λ correction converges efficiently, and the less spin-contaminated UHF solution yields better-behaved energies.

What carries the argument

Open-shell CCSDTQ implementation applied to basis-set extrapolation of higher-order correlation corrections beyond CCSDT(Q).

If this is right

  • Convergence of the (Q)Λ to (Q) difference is relatively rapid with basis-set size.
  • For difficult species the CCSDTQ–CCSDT(Q)Λ correction may converge more slowly than (5)Λ.
  • The opposing trends allow a single-shot CCSDTQ(5)Λ–CCSDT(Q)Λ term to be the most cost-effective choice.
  • Energetics from the less spin-contaminated UHF solution are markedly better behaved for radicals with bifurcating references.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The method could be tested on larger open-shell systems relevant to combustion or atmospheric modeling to check transferability.
  • Similar opposition of higher-order terms might appear in other properties such as reaction barriers or ionization energies.
  • The implementation opens the door to routine inclusion of these corrections in automated thermochemical protocols without prohibitive cost.

Load-bearing premise

The opposing basis-set trends and efficiency gains seen for B2 and O3 generalize to other molecules and reference functions.

What would settle it

Repeating the basis-set scan for a different open-shell system such as NO or CN and finding that the CCSDTQ–CCSDT(Q)Λ and (5)Λ corrections no longer oppose each other.

Figures

Figures reproduced from arXiv: 2605.19860 by Aditya Barman, Gregory H. Jones, Jan M. L. Martin.

Figure 1
Figure 1. Figure 1: FIG. 1. Box-and-whiskers plot of the total atomization energy contributions of higher-order corrections in the W4-08 dataset. (Q) was scaled [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
read the original abstract

We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of (Q)$_\Lambda$--(Q) is relatively rapid. For difficult species (e.g., B2, O3), CCSDTQ--CCSDT(Q)$_\Lambda$ may converge more slowly than (5)$_\Lambda$, but the effects and and basis-set trends oppose each other. Consequently, a single-shot CCCSDTQ(5)$_\Lambda$-CCSDT(Q)$_\Lambda$ correction appears most efficient. For radicals with bifurcating UHF solutions, energetics of the `less spin-contaminated' solution are clearly more well-behaved. Our best computed adiabatic electron affinity of ozone is in excellent agreement with experiment.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript extends the CCSDTQ implementation in CFOUR to UHF and ROHF open-shell references and applies the new code to study basis-set convergence of post-CCSDT(Q) corrections (including CCSDTQ, CCSDT(Q)Λ, and (5)Λ) for the W4-08 thermochemical dataset. It reports relatively rapid convergence of (Q)Λ to (Q), opposing signs and basis-set trends between CCSDTQ–CCSDT(Q)Λ and (5)Λ contributions for difficult cases such as B2 and O3 (suggesting a combined CCSDTQ(5)Λ–CCSDT(Q)Λ correction is most efficient), better-behaved energetics from less spin-contaminated UHF solutions in radicals with bifurcating references, and excellent agreement between the best computed adiabatic electron affinity of ozone and experiment.

Significance. If the reported opposing trends and cancellation patterns hold beyond the highlighted examples, the work offers a practical route to reduce computational cost for high-accuracy thermochemistry on challenging open-shell systems while retaining post-CCSDT(Q) accuracy. The open-shell CCSDTQ implementation itself is a useful addition to the CFOUR ecosystem for the community.

major comments (2)
  1. Results section on W4-08 application (discussion of B2 and O3): The central recommendation that a single-shot CCSDTQ(5)Λ–CCSDT(Q)Λ correction is most efficient rests on the observation that CCSDTQ–CCSDT(Q)Λ and (5)Λ contributions oppose each other with opposing basis-set trends. This pattern is shown only for B2 and O3; the manuscript does not demonstrate that the same cancellation occurs for other open-shell or multireference species in the W4-08 set, so the general efficiency claim for the full dataset is not yet substantiated.
  2. Ozone EA results (final computed value): While excellent agreement with experiment is stated, the manuscript provides no explicit basis-set details, error estimates, or direct comparison to other high-level methods (e.g., full CCSDTQ or CCSDT(Q) in the same basis) for the final adiabatic electron affinity, making it difficult to evaluate how much the opposing corrections contribute to the agreement.
minor comments (2)
  1. Abstract: Typographical errors include 'CCCSDTQ(5)Λ' (should be 'CCSDTQ(5)Λ') and the duplicated 'and and' in 'the effects and and basis-set trends'.
  2. Notation: The manuscript uses both (5)Λ and CCSDT(5)Λ; consistent subscript/superscript formatting across the text and tables would improve readability.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the positive evaluation of our work and the detailed, constructive comments. We respond to each major comment below, indicating planned revisions where appropriate.

read point-by-point responses

  1. Referee: Results section on W4-08 application (discussion of B2 and O3): The central recommendation that a single-shot CCSDTQ(5)Λ–CCSDT(Q)Λ correction is most efficient rests on the observation that CCSDTQ–CCSDT(Q)Λ and (5)Λ contributions oppose each other with opposing basis-set trends. This pattern is shown only for B2 and O3; the manuscript does not demonstrate that the same cancellation occurs for other open-shell or multireference species in the W4-08 set, so the general efficiency claim for the full dataset is not yet substantiated.

    Authors: We agree that the detailed illustrations of opposing trends and basis-set behavior are presented for B2 and O3 as representative challenging cases. The manuscript applies the full suite of methods across the W4-08 set, but the magnitude of post-CCSDT(Q) corrections is small for the majority of species, rendering the combined correction efficient in practice. To strengthen the presentation, we will revise the relevant section to clarify that the efficiency advantage is most pronounced for difficult open-shell and multireference systems, and we will add a concise summary (or supplementary table) of correction sizes for additional W4-08 open-shell species to better contextualize the general applicability. revision: partial

  2. Referee: Ozone EA results (final computed value): While excellent agreement with experiment is stated, the manuscript provides no explicit basis-set details, error estimates, or direct comparison to other high-level methods (e.g., full CCSDTQ or CCSDT(Q) in the same basis) for the final adiabatic electron affinity, making it difficult to evaluate how much the opposing corrections contribute to the agreement.

    Authors: We concur that additional technical details on the ozone electron affinity would improve transparency. In the revised manuscript we will include the specific basis sets used for the final adiabatic EA value, quantitative error estimates, and direct numerical comparisons with CCSDT(Q) and CCSDTQ results obtained in the same or comparable bases. This will allow readers to assess the contribution of the opposing corrections to the final agreement with experiment. revision: yes

Circularity Check

0 steps flagged

No circularity; results from direct implementation and computation

full rationale

The paper extends the existing CCSDTQ code in CFOUR to UHF/ROHF references and then reports explicit numerical results on basis-set convergence of post-CCSDT(Q) corrections for the W4-08 dataset. The efficiency claim for a single-shot CCSDTQ(5)Λ–CCSDT(Q)Λ correction follows from observed opposing trends in B2 and O3, which are independent computational outcomes rather than any self-definitional reduction, fitted parameter renamed as prediction, or load-bearing self-citation chain. The final validation against the experimental adiabatic electron affinity of ozone is an external benchmark, rendering the entire chain self-contained.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

The work rests on standard coupled-cluster assumptions and the representativeness of the W4-08 set; no new free parameters or invented entities are introduced.

axioms (1)
  • domain assumption Coupled-cluster theory with up to quadruple excitations provides a systematically improvable description of electron correlation for the studied systems.
    Invoked throughout the implementation and application sections of the abstract.

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