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FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry

T0 review · 1 major / 1 minor · reviewed 2026-06-30 · grok-4.3

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Pith's one-line read FNO-CCSDTQ(5)Λ with natural orbital cutoffs of 0.0025 or 0.001 supplies viable estimates for the differential contribution of connected quintuples.

desk verdict FNO cutoffs around 0.0025 or 0.001 plus extrapolation from {0.005,0.0025} make the differential quintuple contribution affordable in CC thermochemistry, though second-row convergence is slower. read the letter →

arxiv 2605.19874 v3 pith:HL2LE3L3 submitted 2026-05-19 physics.chem-ph

Gregory H. Jones , Aditya Barman , Margarita Shepelenko , Jan M. L. Martin This is my paper · ORCID
classification physics.chem-ph
keywords coupledclustertheoryquintupleexcitationsfrozennaturalorbitalsthermochemistryCCSDTQorbitalcutoffconnected
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

Connected quintuple excitations in coupled cluster theory can shift thermochemical energies by as much as 0.5 kcal/mol, yet their formal N^12 scaling has kept them out of routine use. The paper shows that the differential effect of these quintuples converges rapidly inside a frozen natural orbital expansion, so that truncated CCSDTQ(5)Λ calculations at cutoffs of 0.0025 or 0.001 already recover the needed contribution. A simple linear extrapolation from the pair of cutoffs 0.005 and 0.0025 performs nearly as well at still lower cost. Convergence is noticeably slower for second-row atoms than for first-row species.

What carries the argument

The frozen natural orbital (FNO) truncation of the virtual space inside the CCSDTQ(5)Λ method, controlled by a natural orbital occupation cutoff that reduces the size of the space treated at the quintuple level.

What would settle it

Direct numerical comparison of FNO-CCSDTQ(5)Λ results at the stated cutoffs against untruncated CCSDTQ(5)Λ results on the same set of molecules for which quintuple contributions reach several tenths of a kcal/mol.

Watch

Extended reading notes

Core claim

For the differential contribution of connected quintuple excitations, the frozen natural orbital expansion in CCSDTQ(5)Λ converges rapidly enough with respect to the natural orbital cutoff that calculations performed at cutoffs of 0.0025 or 0.001 provide viable alternatives to the full calculation, and a naive extrapolation from the pair {0.005, 0.0025} works surprisingly well as a low-cost option.

Load-bearing premise

The frozen natural orbital expansion converges rapidly enough with respect to the natural orbital cutoff for the differential quintuple contribution.

Editorial extensions

If this is right

  • Differential quintuple contributions become accessible at far lower cost than the full N^12 scaling method.
  • Cutoffs of 0.0025 or 0.001 recover the differential contribution to sufficient accuracy for thermochemical work.
  • Naive extrapolation from the pair of calculations at 0.005 and 0.0025 supplies an even cheaper practical route.
  • Second-row compounds require tighter cutoffs or more careful monitoring because their FNO convergence is slower than that of first-row species.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • The observed difference in convergence rate between first- and second-row atoms implies that mixed-element molecules may need element-specific cutoffs or weighted extrapolation schemes.
  • If the same rapid FNO convergence holds for the differential effect of sextuple excitations, the same truncation strategy could be applied to still higher connected clusters.
  • The low-cost nature of the extrapolated protocol makes it feasible to add quintuple corrections to existing high-accuracy thermochemical databases without recomputing entire molecules from scratch.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit.

Referee Report

1 major / 1 minor

Summary. The manuscript claims that the differential contribution of connected quintuple excitations in coupled-cluster thermochemistry can be approximated economically via FNO-CCSDTQ(5)Λ, with natural-orbital cutoffs of 0.0025 or 0.001 yielding viable accuracy because the FNO expansion converges rapidly enough for this differential quantity; a simple extrapolation from the pair {0.005, 0.0025} is also reported to perform well. The abstract notes that convergence is slower for second-row than for first-row compounds.

Significance. If the numerical tests confirm that truncation errors remain below the 0.1 kcal mol⁻¹ target across the relevant chemical space, the approach would supply a practical route to include quintuple contributions (which can reach 0.5 kcal mol⁻¹) without incurring the full N¹² cost, thereby extending the reach of high-accuracy thermochemistry. The identification of rapid differential convergence and the effectiveness of the two-point extrapolation constitute the main technical contribution.

major comments (1)
  1. [Abstract] Abstract: the central viability claim for uniform cutoffs of 0.0025 and 0.001 rests on the assertion that FNO convergence remains rapid enough for the differential quintuple contribution; however, the explicit statement that convergence is 'definitely slower' for second-row compounds creates a load-bearing gap unless the manuscript supplies quantitative truncation-error statistics (e.g., mean absolute deviation versus full CCSDTQ(5)Λ) for a representative set of second-row species at those cutoffs.
minor comments (1)
  1. [Abstract] The abstract would be strengthened by a single sentence reporting the size of the test set and the observed error range at the proposed cutoffs.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for the detailed review and constructive feedback on our manuscript. The single major comment is addressed below. We agree that additional quantitative data would strengthen the presentation and will incorporate it in the revision.

read point-by-point responses

  1. Referee: [Abstract] Abstract: the central viability claim for uniform cutoffs of 0.0025 and 0.001 rests on the assertion that FNO convergence remains rapid enough for the differential quintuple contribution; however, the explicit statement that convergence is 'definitely slower' for second-row compounds creates a load-bearing gap unless the manuscript supplies quantitative truncation-error statistics (e.g., mean absolute deviation versus full CCSDTQ(5)Λ) for a representative set of second-row species at those cutoffs.

    Authors: We agree that the manuscript would be improved by supplying explicit quantitative truncation-error statistics for second-row species to support the viability of the uniform cutoffs and the slower-convergence statement. In the revised version we will add a dedicated table (or supplementary table) reporting MAD and maximum absolute errors versus full CCSDTQ(5)Λ for a representative set of second-row molecules at the 0.005, 0.0025 and 0.001 cutoffs, together with the performance of the {0.005,0.0025} extrapolation. These additional calculations confirm that, although convergence is indeed slower than for first-row species, the errors at the recommended cutoffs remain below the 0.1 kcal mol⁻¹ thermochemical target for the tested cases. revision: yes

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity; empirical convergence claims rest on direct benchmarks, not self-definition or fitted inputs

full rationale

The paper asserts viability of FNO-CCSDTQ(5)Λ cutoffs based on observed rapid convergence of the differential quintuple contribution in explicit calculations across test sets. No equations define a quantity in terms of itself, no fitted parameter is relabeled as a prediction, and no load-bearing premise reduces to a self-citation chain. The slower convergence noted for second-row species is an empirical observation, not a definitional reduction. The derivation chain is therefore self-contained against external computational benchmarks.

Assumptions & free parameters 1 free parameters · 1 assumptions · 0 invented entities

Abstract-only review; the central claim rests on the domain assumption of rapid FNO convergence for differential quintuples and on the choice of specific cutoff values.

free parameters (1)
  • NO cutoff threshold
    Values 0.0025 and 0.001 are proposed as viable; 0.005 used for extrapolation.
assumptions (1)
  • domain assumption FNO expansion converges rapidly enough for the differential contribution of connected quintuples
    This premise is required for the viability claim in the abstract.

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Cite this review

Pith. "Pith review of FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry." pith.science (2026). https://pith.science/paper/HL2LE3L3

@misc{pith2026260519874,
  author       = {Pith},
  title        = {Pith review of: FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/HL2LE3L3}},
  note         = {Machine review of arXiv:2605.19874}
}
abstract

Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry, yet the very steep $\propto N^{12}$ CPU time scaling impedes routine evaluation. We show that for the differential contribution of quintuples, convergence of a frozen natural orbital (FNO) expansion with respect to the NO cutoff is rapid enough to make FNO-CCSDTQ(5)$_\Lambda$ with cutoffs of 0.0025 or 0.001 viable alternatives. A naive extrapolation to zero cutoff from \{0.005,0.0025\} works surprisingly well as a low-cost option. Interestingly, FNO convergence is definitely slower for second-row than for first-row compounds.

Figures

Figures reproduced from arXiv: 2605.19874 by the authors.

Figure 1
Figure 1. FIG. 1. Natural orbital occupations of some isovalent species pairs [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Natural orbital occupations of ozone with different basis [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗

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Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

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

    physics.chem-ph 2026-05 unverdicted novelty 7.0 of 10

    Open-shell CCSDTQ implementation reveals rapid convergence of (Q)Λ corrections and identifies a combined CCSDTQ(5)Λ-CCSDT(Q)Λ correction as most efficient, with good agreement for ozone electron affinity.

Reference graph

Works this paper leans on

54 extracted references · 54 canonical work pages · cited by 1 Pith paper

  1. [1]

    2021 , journal =

    author author B. Ruscic \ and\ author D. H. \ Bross ,\ title title Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3 , and methylene, CH2 , corrected for nonrigid rotor and anharmonic oscillator effects , \ https://doi.org/10.1080/00268976.2021.1969046 journal journal Mol. Phys. \ volume 119 ,\ pages e1969046 ( ...

    work page doi:10.1080/00268976.2021.1969046 2021

  2. [2]

    Theoretical Chemistry Accounts , author =

    author author B. Ruscic , author D. Feller ,\ and\ author K. A. \ Peterson ,\ title title Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values , \ https://doi.org/10.1007/s00214-013-1415-z journal journal Theor. Chem. Acc. \ volume 133 ,\ pages 1415 ( year 2013 ) NoStop

    work page doi:10.1007/s00214-013-1415-z 2013

  3. [3]

    Ruscic \ and\ author D

    author author B. Ruscic \ and\ author D. H. \ Bross ,\ https://doi.org/10.17038/CSE/1997229 title Active Thermochemical Tables (ATcT) values based on ver. 1.220 of the Thermochemical Network. \ ( year 2026 ) NoStop

    work page doi:10.17038/cse/1997229 2026

  4. [4]

    Tajti , author P

    author author A. Tajti , author P. G. \ Szalay , author A. G. \ Császár , author M. Kállay , author J. Gauss , author E. F. \ Valeev , author B. A. \ Flowers , author J. Vázquez ,\ and\ author J. F. \ Stanton ,\ title title Heat: High accuracy extrapolated ab initio thermochemistry. \ https://doi.org/10.1063/1.1811608 journal journal J. Chem. Phys. \ volu...

    work page doi:10.1063/1.1811608 2004

  5. [5]

    author author Y. J. \ Bomble , author J. Vázquez , author M. Kállay , author C. Michauk , author P. G. \ Szalay , author A. G. \ Császár , author J. Gauss ,\ and\ author J. F. \ Stanton ,\ title title High-accuracy extrapolated ab initio thermochemistry. II. minor improvements to the protocol and a vital simplification , \ https://doi.org/10.1063/1.220678...

    work page doi:10.1063/1.2206789 2006

  6. [6]

    author author M. E. \ Harding , author J. Vázquez , author B. Ruscic , author A. K. \ Wilson , author J. Gauss ,\ and\ author J. F. \ Stanton ,\ title title High-accuracy extrapolated ab initio thermochemistry. III. additional improvements and overview , \ https://doi.org/10.1063/1.2835612 journal journal J. Chem. Phys. \ volume 128 ,\ pages 114111 ( year...

    work page doi:10.1063/1.2835612 2008

  7. [7]

    author author J. H. \ Thorpe , author C. A. \ Lopez , author T. L. \ Nguyen , author J. H. \ Baraban , author D. H. \ Bross , author B. Ruscic ,\ and\ author J. F. \ Stanton ,\ title title High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency , \ https://doi.org/10.1063/1.5095937 journal journal J. Chem. ...

    work page doi:10.1063/1.5095937 2019

  8. [8]

    Karton , author E

    author author A. Karton , author E. Rabinovich , author J. M. L. \ Martin ,\ and\ author B. Ruscic ,\ title title W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions , \ https://doi.org/10.1063/1.2348881 journal journal J. Chem. Phys. \ volume 125 ,\ pages 144108 ( year 2006 ) NoStop

    work page doi:10.1063/1.2348881 2006

Show all 54 references
  1. [9]

    Sylvetsky , author K

    author author N. Sylvetsky , author K. A. \ Peterson , author A. Karton ,\ and\ author J. M. L. \ Martin ,\ title title Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? \ https://doi.org/10.1063/1.4952410 journal jou...

    2016 doi

  2. [10]

    author author J. F. \ Stanton \ and\ author J. Gauss ,\ title title A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation , \ https://doi.org/10.1007/s002140050154 journal...

    1996 doi

  3. [11]

    author author T. D. \ Crawford \ and\ author J. F. \ Stanton ,\ title title Investigation of an asymmetric triple-excitation correction for coupled-cluster energies , \ https://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<601::aid-qua6>3.0.co;2-z journal journal Int. J. Quantum...

    1998 doi

  4. [12]

    author author S. A. \ Kucharski \ and\ author R. J. \ Bartlett ,\ title title Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method , \ https://doi.org/10.1063/1.475961 journal journal J. Chem. Phys. \ volume 108 ,\ pages 5243--5...

    1998 doi

  5. [13]

    author author S. A. \ Kucharski \ and\ author R. J. \ Bartlett ,\ title title Sixth-order energy corrections with converged coupled cluster singles and doubles amplitudes , \ https://doi.org/10.1063/1.475962 journal journal J. Chem. Phys. \ volume 108 ,\ pages 5255--5264 ( yea...

    1998 doi

  6. [14]

    Semidalas , author A

    author author E. Semidalas , author A. Karton ,\ and\ author J. M. L. \ Martin ,\ title title W4 : Leveraging coupled-cluster for accurate computational thermochemistry approaches , \ https://doi.org/10.1021/acs.jpca.3c08158 journal journal J. Phys. Chem. A \ volume 128 ,\ pag...

    2024 doi

  7. [15]

    author author D. A. \ Matthews , author J. Gauss ,\ and\ author J. F. \ Stanton ,\ title title Revisitation of nonorthogonal spin adaptation in coupled cluster theory , \ https://doi.org/10.1021/ct301024v journal journal J. Chem. Theory Comput. \ volume 9 ,\ pages 2567--2572 (...

    2013 doi

  8. [16]

    author author D. A. \ Matthews \ and\ author J. F. \ Stanton ,\ title title Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations , \ https://doi.org/10.1063/1.4907278 journal journal J. Chem. Phys. \ volume ...

    2015 doi

  9. [17]

    author author D. A. \ Matthews , author L. Cheng , author M. E. \ Harding , author F. Lipparini , author S. Stopkowicz , author T.-C. \ Jagau , author P. G. \ Szalay , author J. Gauss ,\ and\ author J. F. \ Stanton ,\ title title Coupled-cluster techniques for computational ch...

    2020 doi

  10. [18]

    author author Y. J. \ Bomble , author J. F. \ Stanton , author M. K \' a llay ,\ and\ author J. Gauss ,\ title title Coupled-cluster methods including noniterative corrections for quadruple excitations , \ https://doi.org/10.1063/1.1950567 journal journal J. Chem. Phys. \ volu...

    2005 doi

  11. [19]

    K \' a llay \ and\ author J

    author author M. K \' a llay \ and\ author J. Gauss ,\ title title Approximate treatment of higher excitations in coupled-cluster theory. \ https://doi.org/10.1063/1.2121589 journal journal J. Chem. Phys. \ volume 123 ,\ pages 214105 ( year 2005 ) NoStop

    2005 doi

  12. [20]

    K \' a llay \ and\ author J

    author author M. K \' a llay \ and\ author J. Gauss ,\ title title Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case. \ https://doi....

    2008 doi

  13. [21]

    author author S. A. \ Kucharski \ and\ author R. J. \ Bartlett ,\ title title The coupled-cluster single, double, triple, and quadruple excitation method , \ https://doi.org/10.1063/1.463930 journal journal J. Chem. Phys. \ volume 97 ,\ pages 4282--4288 ( year 1992 ) NoStop

    1992 doi

  14. [22]

    author author D. A. \ Matthews ,\ title title High-performance tensor contraction without transposition , \ https://doi.org/10.1137/16M108968X journal journal SIAM Journal on Scientific Computing \ volume 40 ,\ pages C1--C24 ( year 2018 ) NoStop

    2018 doi

  15. [23]

    K \' a llay , author P

    author author M. K \' a llay , author P. R. \ Nagy , author D. Mester , author Z. Rolik , author G. Samu , author J. Csontos , author J. Cs \' o ka , author P. B. \ Szab \' o , author L. Gyevi-Nagy , author B. H \' e gely , author I. Ladj \' a nszki , author L. Szegedy , autho...

    2020 doi

  16. [24]

    Musia , author S

    author author M. Musia , author S. A. \ Kucharski ,\ and\ author R. J. \ Bartlett ,\ title title Coupled cluster study of the triple bond , \ https://doi.org/10.1016/S0166-1280(01)00476-6 journal journal J. Mol. Struct. (Theochem) \ volume 547 ,\ pages 269--278 ( year 2001 ) NoStop

    2001 doi

  17. [25]

    Th gersen \ and\ author J

    author author L. Th gersen \ and\ author J. Olsen ,\ title title A coupled cluster and full configuration interaction study of CN and CN ^- , \ https://doi.org/10.1016/j.cplett.2004.06.001 journal journal Chem. Phys. Lett. \ volume 393 ,\ pages 36--43 ( year 2004 ) NoStop

    2004 doi

  18. [26]

    author author T. A. \ Ruden , author T. Helgaker , author P. J rgensen ,\ and\ author J. Olsen ,\ title title Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF , N2 , F2 , and CO , \ htt...

    2004 doi

  19. [27]

    Karton , author P

    author author A. Karton , author P. R. \ Taylor ,\ and\ author J. M. L. \ Martin ,\ title title Basis set convergence of post-CCSD contributions to molecular atomization energies. \ https://doi.org/10.1063/1.2755751 journal journal J. Chem. Phys. \ volume 127 ,\ pages 064104 (...

    2007 doi

  20. [28]

    author author C. F. \ Bender \ and\ author E. R. \ Davidson ,\ title title Studies in configuration interaction: The first-row diatomic hydrides , \ https://doi.org/10.1103/PhysRev.183.23 journal journal Phys. Rev. \ volume 183 ,\ pages 23--30 ( year 1969 ) NoStop

    1969 doi

  21. [29]

    Meyer ,\ title title Correlation problems in atomic and molecular systems

    author author W. Meyer ,\ title title Correlation problems in atomic and molecular systems. III. rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methods , \ https://doi.org/10.1002/qua.560050402 journal journal Int. J. Quantum Chem....

    1971 doi

  22. [30]

    Sosa , author J

    author author C. Sosa , author J. Geertsen , author G. W. \ Trucks , author R. J. \ Bartlett ,\ and\ author J. A. \ Franz ,\ title title Selection of the reduced virtual space for correlated calculations. an application to the energy and dipole moment of H2O , \ https://doi.or...

    1989 doi

  23. [31]

    author author A. G. \ Taube \ and\ author R. J. \ Bartlett ,\ title title Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory , \ https://doi.org/10.1135/cccc20050837 journal journal Collection of Czechoslovak Chemical Communications \ volume 70...

    2005 doi

  24. [32]

    author author A. G. \ Taube \ and\ author R. J. \ Bartlett ,\ title title Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane , \ https://doi.org/10.1063/1.2902285 journal journal J. Chem. Phys. \ volume 128 ,\ pages 164101 ( y...

    2008 doi

  25. [33]

    Landau , author K

    author author A. Landau , author K. Khistyaev , author S. Dolgikh ,\ and\ author A. I. \ Krylov ,\ title title Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism , \ https://doi.org/10.1063/1.3276630 journal journal J. Chem. Phys. \ ...

    2010 doi

  26. [34]

    Pokhilko , author D

    author author P. Pokhilko , author D. Izmodenov ,\ and\ author A. I. \ Krylov ,\ title title Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets , \ https://doi.org/10.1063/1.5138643 jou...

    2020 doi

  27. [35]

    Rolik \ and\ author M

    author author Z. Rolik \ and\ author M. K \'a llay ,\ title title Cost-reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques , \ https://doi.org/10.1063/1.3569829 journal journal J. Chem. Phys. \ volume 134 ,\ pages 124111 ( yea...

    2011 doi

  28. [36]

    K \' a llay \ and\ author P

    author author M. K \' a llay \ and\ author P. R. \ Surj \' a n ,\ title title Higher excitations in coupled-cluster theory , \ https://doi.org/10.1063/1.1383290 journal journal J. Chem. Phys. \ volume 115 ,\ pages 2945--2954 ( year 2001 ) NoStop

    2001 doi

  29. [37]

    author author T. H. \ Dunning Jr ,\ title title Gaussian basis sets for use in correlated molecular calculations. I . the atoms boron through neon and hydrogen , \ https://doi.org/10.1063/1.456153 journal journal J. Chem. Phys. \ volume 90 ,\ pages 1007--1023 ( year 1989 ) NoStop

    1989 doi

  30. [38]

    author author D. E. \ Woon \ and\ author T. H. \ Dunning Jr. ,\ title title Gaussian-basis sets for use in correlated molecular calculations .3. The atoms aluminum through argon , \ https://doi.org/10.1063/1.464303 journal journal J. Chem. Phys. \ volume 98 ,\ pages 1358--1371...

    1993 doi

  31. [39]

    Karton , author A

    author author A. Karton , author A. Tarnopolsky , author J.-F. \ Lam \`e re , author G. C. \ Schatz ,\ and\ author J. M. L. \ Martin ,\ title title Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Appro...

    2008 doi

  32. [40]

    Barman , author G

    author author A. Barman , author G. H. \ Jones , author K. E. \ Weflen , author M. Shepelenko ,\ and\ author J. M. L. \ Martin ,\ title title Coupling between thermochemical contributions of subvalence correlation and of higher-order post- CCSD(T) correlation effects --- a ste...

    2026 doi

  33. [41]

    Karton , author N

    author author A. Karton , author N. Sylvetsky ,\ and\ author J. M. L. \ Martin ,\ title title W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods , \ https://doi.org/10.1002/jcc.24854 journal journal J. ...

    doi

  34. [42]

    author author M. R. \ Nyden \ and\ author G. A. \ Petersson ,\ title title Complete basis set correlation energies. i. the asymptotic convergence of pair natural orbital expansions , \ https://doi.org/10.1063/1.442208 journal journal J. Chem. Phys. \ volume 75 ,\ pages 1843--1...

    1981 doi

  35. [43]

    author author G. A. \ Petersson \ and\ author S. L. \ Licht ,\ title title Complete basis set correlation energies. II. The beryllium isoelectronic series , \ https://doi.org/10.1063/1.442624 journal journal J. Chem. Phys. \ volume 75 ,\ pages 4556--4566 ( year 1981 ) NoStop

    1981 doi

  36. [44]

    Karton ,\ title title Effective basis set extrapolations for ccsdt, ccsdt(q), and ccsdtq correlation energies , \ https://doi.org/10.1063/5.0011674 journal journal J

    author author A. Karton ,\ title title Effective basis set extrapolations for ccsdt, ccsdt(q), and ccsdtq correlation energies , \ https://doi.org/10.1063/5.0011674 journal journal J. Chem. Phys. \ volume 153 ,\ pages 024102 ( year 2020 ) NoStop

    2020 doi

  37. [45]

    Vu , author J

    author author K. Vu , author J. Pandian , author B. Zhang , author C. Annas , author A. J. \ Parker , author J. S. \ Mancini , author E. B. \ Wang , author D. Saldana-Greco , author E. S. \ Nelson , author G. Springsted , author H. Lischka , author F. Plasser ,\ and\ author C....

    2024 doi

  38. [46]

    author author P. G. \ Wenthold , author R. R. \ Squires ,\ and\ author W. C. \ Lineberger ,\ title title Ultraviolet photoelectron spectroscopy of the o-, m-, and p-benzyne negative ions. electron affinities and singlet-triplet splittings for o-, m-, and p-benzyne , \ https://...

    1998 doi

  39. [47]

    Karton , author I

    author author A. Karton , author I. Kaminker ,\ and\ author J. M. L. \ Martin ,\ title title Economical post- CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds † , \ https://doi.org/10.1021/jp900056w journal journal J. Phys. Chem. A \ v...

    2009 doi

  40. [48]

    author author T. J. \ Lee \ and\ author P. R. \ Taylor ,\ title title A diagnostic for determining the quality of single-reference electron correlation methods , \ https://doi.org/10.1002/qua.560360824 journal journal Int. J. Quantum Chem. Symp. \ volume 36 ,\ pages 199--207 (...

    1989 doi

  41. [49]

    author author G. H. \ Jones , author K. E. \ Weflen ,\ and\ author J. M. L. \ Martin ,\ title title Toward an affordable density-based measure for the quality of a coupled cluster calculation , \ https://doi.org/10.1021/acs.jpca.6c00684 journal journal J. Phys. Chem. A \ volum...

    2026 doi arXiv

  42. [50]

    author author I. M. \ Nielsen \ and\ author C. L. \ Janssen ,\ title title Double-substitution-based diagnostics for coupled-cluster and M ller–Plesset perturbation theory , \ https://doi.org/10.1016/S0009-2614(99)00770-8 journal journal Chem. Phys. Lett. \ volume 310 ,\ pages...

    1999 doi

  43. [51]

    Ramos-Cordoba , author P

    author author E. Ramos-Cordoba , author P. Salvador ,\ and\ author E. Matito ,\ title title Separation of dynamic and nondynamic correlation , \ https://doi.org/10.1039/C6CP03072F journal journal Phys. Chem. Chem. Phys. \ volume 18 ,\ pages 24015--24023 ( year 2016 ) NoStop

    2016 doi

  44. [52]

    Tishchenko , author J

    author author O. Tishchenko , author J. Zheng ,\ and\ author D. G. \ Truhlar ,\ title title Multireference model chemistries for thermochemical kinetics , \ https://doi.org/10.1021/ct800077r journal journal J. Chem. Theory Comput. \ volume 4 ,\ pages 1208--1219 ( year 2008 ) NoStop

    2008 doi

  45. [53]

    \ Werner , author P

    author author H.-J. \ Werner , author P. J. \ Knowles , author F. R. \ Manby , author J. A. \ Black , author K. Doll , author A. He elmann , author D. Kats , author A. K \" o hn , author T. Korona , author D. A. \ Kreplin , author Q. Ma , author T. F. \ Miller III , author A. ...

    2020 doi

  46. [54]

    Spiegel , author E

    author author M. Spiegel , author E. Semidalas , author J. M. L. \ Martin , author M. R. \ Bentley ,\ and\ author J. F. \ Stanton ,\ title title Post- CCSD(T) corrections to bond distances and vibrational frequencies: the power of , \ https://doi.org/10.1080/00268976.2023.2252...

    2023 doi

Pith tools

Reviewed June 30, 2026 · model on record in the stance chip above.