Pith. sign in

REVIEW 2 major objections 4 minor 96 references

Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields

T0 review · 2 major / 4 minor · reviewed 2026-08-15 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read This paper implements finite-field UCC2 and UCC3 and shows that UCC3 returns real-valued molecular energies in strong magnetic fields with accuracy comparable to standard CCSD, whereas standard coupled-cluster can produce unphysical…

desk verdict First finite-field UCC2/UCC3 implementation, with real energies at CCSD-like accuracy; main gap is an unverified truncation-order transfer to the mixing regime. read the letter →

arxiv 2507.19270 v1 pith:ORRFWPF4 submitted 2025-07-25 physics.chem-ph

Laura Grazioli , Marios-Petros Kitsaras , Stella Stopkowicz This is my paper · ORCID
classification physics.chem-ph PACS 31.15.Ar31.15.-p
keywords unitarycoupled-clusterfinitemagneticfieldscomplexenergiesexcitedstateswhitedwarfatmospheresBernoulliexpansionEOM-UCCreal-valued
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

Standard coupled-cluster theory can return unphysical complex energies when a molecule is placed in a strong magnetic field, because its energy expression is not Hermitian. This paper argues that unitary coupled-cluster (UCC) removes the problem by construction: the energy is the expectation value of a Hermitian operator, so eigenvalues are real. The authors implement finite-field UCC2 and UCC3 in the QCUMBRE program package and test them on the methylidyne ion, water, and boric acid. They find that UCC3 is comparable in accuracy to standard CCSD for ground states and singly excited states, and that only UCC3 resolves the complex-energy problems, including degenerate excited states in the complex Abelian point group $C_{3h}$. UCC2, by contrast, fails for states with double-excitation character. This matters for interpreting spectra of magnetic white dwarfs, where fields too strong for the laboratory require accurate theoretical predictions.

What carries the argument

The load-bearing object is the Bernoulli-expansion truncation scheme called UCCn. In UCC the transformed Hamiltonian $\bar H = e^{-\tilde\sigma}\hat H e^{\tilde\sigma}$ does not terminate, so the paper adopts an ordering in which $\sigma_2$ amplitudes enter at first order and $\sigma_1$ at second order, keeping terms through order $n$ in the amplitude equations (UCC2 uses $H_{SS}^{(2)}, H_{SD}^{(1)}, H_{DS}^{(1)}, H_{DD}^{(0)}$; UCC3 uses $H_{SS}^{(3)}, H_{SD}^{(2)}, H_{DS}^{(2)}, H_{DD}^{(1)}$). This fixes the cost at $\sim N^5$ for UCC2 and $\sim N^6$ for UCC3, like CC2 and CCSD respectively. For excited states, the paper uses the ansatz $|\Psi_k\rangle = e^{\tilde\sigma}\hat R|0\rangle$, which satisfies the killer condition and turns the excited-state problem into the Hermitian eigenvalue problem $\bar H \hat R|0\rangle = E_k \hat R|0\rangle$. The finite-field Hamiltonian includes the orbital and spin Zeeman terms plus the diamagnetic term; gauge-including atomic orbitals are used for gauge-origin independence, and the implementation uses complex algebra except where Hermiticity restores a real representation.

What would settle it

Compute full untruncated UCCSD (all commutator orders) for CH+ at $B=0.5\,B_0$ or for water at $B=0.5\,B_0$ at orientations with large CCSD imaginary parts, and compare with ff-UCC3 and ff-UCC2. If UCC3's difference from full UCCSD is not smaller than its difference from CCSDT, or if the two truncated methods move away from full UCCSD as the field increases, the perturbative truncation is the weak link.

Watch

Extended reading notes

Core claim

The central claim is that the unitary parameterization $|\Psi\rangle = e^{\tilde\sigma}|0\rangle$, with $\tilde\sigma = \hat\sigma - \hat\sigma^\dagger$, turns the finite-field electronic-structure problem into a Hermitian one, so every computed energy is real even when the field breaks the symmetries that keep standard CC energies real. Working at the UCC2 and UCC3 truncation levels of the Bernoulli-expansion scheme, the paper reports three concrete results. For CH+ in fields up to $1\,B_0$ at several orientations, UCC3 reproduces the CCSDT curves with mean deviations near 0.5-3 milli-Hartree for the ground and singly excited states, comparable to CCSD, while UCC2 deviates by 18-100 milli-Hartree for states with double-excitation character. For water at $B=0.5\,B_0$ with the field pointing in arbitrary directions, UCC3 energies match the real parts of CCSD to within about 15 milli-Hartree even where the CCSD imaginary parts reach hundreds of $\mu E_h$ for excited states; the imaginary parts carry no diagnostic signal. For boric acid, whose $C_{3h}$ group has complex-conjugate irreducible representations, UCC3 returns the $E'$ and $E''$ excited states as real degenerate pairs, while EOM-CC only finds complex-conjugate pairs, and the real parts of the two methods agree with CCSDT to similar order.

Load-bearing premise

The ordering of single- and double-excitation amplitudes is imported from field-free perturbation theory; the paper assumes a strong magnetic field does not change that ordering and provides no next-order convergence check.

Editorial extensions

If this is right

  • ff-UCC3 provides real-valued electronic energies for molecules in strong magnetic fields with accuracy comparable to ff-CCSD, so spectral predictions for white-dwarf atmospheres no longer require interpreting or discarding imaginary CC energies.
  • EOM-UCC2 should be restricted to singly excited states; for states with double-excitation character it can miss the state entirely or produce errors an order of magnitude larger than UCC3.
  • For molecules with complex Abelian point-group symmetry, a single UCC3 calculation gives real degenerate excited states where EOM-CC needs complex algebra and returns complex-conjugate pairs.
  • The imaginary part of ff-CCSD and ff-CC3 energies is not a reliable accuracy diagnostic; its size does not correlate with the difference between CC and UCC3 real energies.
  • Because the Hermitian construction is what removes complex eigenvalues, UCC formulations are a natural fix for other sources of CC complex energies, such as conical intersections, not just magnetic fields.

Reading between the lines

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

  • A natural follow-up the paper leaves open: use ff-UCC3 as the reference to benchmark the real parts of cheaper CC methods in the mixing regime; the water results suggest the real part of CCSD can be trusted even when the imaginary part is large, but only a Hermitian calculation can certify that.
  • The UCCn perturbative ordering could break down for molecules with stronger static correlation; trying commutator-rank truncation schemes in a finite field would reveal whether the field-free ordering is the limiting assumption.
  • The boric acid result extends by symmetry: any molecule whose field-free point group has complex irreducible representations should be treatable by real-algebra UCC3 for degenerate excited states, a class that includes many cyclic and helical molecules.
  • If ff-UCC3 is combined with larger uncontracted basis sets and gauge-including atomic orbitals, it may produce reference-quality transition energies for magnetic white-dwarf molecules beyond the reach of CCSDT, but the paper does not demonstrate that scaling.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 4 minor

Summary. The manuscript presents an implementation of unitary coupled-cluster (UCC) theory at second and third order (UCC2 and UCC3) for molecules in strong magnetic fields, based on the Bernoulli-expansion UCCn formalism of Liu et al. The implementation uses complex algebra and gauge-including atomic orbitals, and solves ground- and excited-state (EOM-UCC) equations. The authors validate the field-free implementation against reference data provided by the authors of ref. 71, and test Hermiticity and symmetry in the finite-field case. Benchmarks for CH+, H2O, and B(OH)3 show that UCC3 yields real energies in all cases, with mean errors relative to CCSDT comparable to those of CCSD for singly excited states, while UCC2 fails for states with double-excitation character. The boric acid example demonstrates that UCC3 gives real degenerate excited states for a complex Abelian point group, where EOM-CC requires complex algebra. The paper concludes that UCC3 is a practical Hermitian alternative to conventional CC in strong magnetic fields.

Significance. If the reported accuracy holds, this work provides a valuable Hermitian alternative to standard coupled-cluster theory for molecules in strong magnetic fields, where non-Hermitian CC often produces unphysical complex energies. The implementation is validated against external reference data and against CCSDT benchmarks, and the paper provides a diagrammatic derivation scheme that is a useful methodological contribution. The results are parameter-free and the data are made available in the supplementary material. The main unvalidated assumption is the transferability of the field-free perturbative truncation ordering to the finite-field Hamiltonian, which is not probed by a convergence study with respect to the UCCn truncation order.

major comments (2)
  1. [Section II.D] The UCCn truncation scheme orders the sigma1 and sigma2 amplitudes according to field-free Moller-Plesset perturbation theory (sigma2 first order, sigma1 second order), and this ordering is used without modification for the finite-field Hamiltonian in Eq. (1). In the mixing regime, the field-dependent terms enter the Fock operator, so the relative magnitudes of the 'zero-order' and 'first-order' amplitudes may change, and the Bernoulli/BCH expansion truncated at third order may become uncontrolled. Since no UCC4 or full UCCSD results are reported, the agreement between UCC3 and CCSD cannot separate the intrinsic accuracy of the method from the truncation error of the UCCn expansion. Please add a UCCSD (or at least UCC4) calculation for CH+ at a few representative field strengths and orientations, or otherwise demonstrate that the UCCn series is converged at the UCC3 level.
  2. [Section II.D and footnote 1] The UCC3 amplitude equations are not presented in the paper; the authors refer to ref. 71 but also state that eqs. 64 and 65 of that reference are missing terms. Since the published equations are evidently unreliable, the complete corrected UCC3 equations should be given in the manuscript or in the supplementary material so that the implementation is fully reproducible. The diagrammatic rules and examples in Sec. III and the appendix are helpful, but they do not substitute for the final working equations, especially because the authors had to supply corrections to the literature.
minor comments (4)
  1. [Section VI.D] The sentence 'The magnetic field strength is varied up to 0.8 B0, in steps of 0.5 B0' appears to contain a typo; the step size should likely be 0.05 B0, as is used in similar scans in the paper.
  2. [Section VII] There is a typo in the concluding section: 'Boric acid invstigated' should read 'Boric acid was investigated'.
  3. [Section VI.C] The phrase 'within a strong magnetic field of of B=0.5 B0' contains a duplicated 'of'.
  4. [Section II.D, Eq. (17)] The energy expression in Eq. (17) is not explicitly labeled as the correlation energy; please clarify whether it refers to the total energy or the correlation energy, given that the water analysis plots the correlation energy for the ground state.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the finite-field UCC2/UCC3 energies are solved from the adopted UCCn equations and benchmarked against independent CCSD/CCSDT/CC3 data; the real-energy property is a stated mathematical consequence of Hermiticity, not a fitted prediction.

full rationale

The derivation chain is self-contained and non-circular. The central objects, ff-UCC2 and ff-UCC3, are defined by the UCC ansatz |Psi> = e^sigma|0> with the Bernoulli-expansion truncation adopted from ref. 71, and the finite-field Hamiltonian (Eq. 1) is an input rather than an output of the method. The real-energy property is not a fitted prediction: the paper explicitly states that the Hermitian form of Eq. (4) 'ensures the energies to be real,' and the numerical results confirm that the implementation preserves this mathematical guarantee. Accuracy claims are assessed against independent reference data (CCSDT for CH+ and boric acid; CCSD and CC3 for water and boric acid) with no parameter fitted to those references. The field-free implementation was validated against data provided by the authors of ref. 71, while the finite-field Hamiltonian and several CCSD/CC3 reference data come from prior implementations (refs 7, 52, 54, 78). These self-citations are not load-bearing: they supply numerical benchmarks or the source of the adopted truncation scheme, not a uniqueness theorem or a fitted input that forces the reported energies. The weakest point, namely that the UCC2/UCC3 perturbative ordering is assumed transferable to the strong-field regime without a UCC4 or full-UCCSD convergence study, is an unvalidated accuracy assumption rather than circularity: the reported predictions do not reduce to that assumption by construction, and the benchmark comparisons remain externally meaningful.

Assumptions & free parameters 0 free parameters · 4 assumptions · 0 invented entities

The method introduces no fitted parameters or new entities. It relies on the UCCn truncation scheme from prior work, on CCSDT benchmarks, on the finite-field Hamiltonian with GIAOs, and on the killer condition for excited states.

assumptions (4)
  • domain assumption The UCCn perturbative truncation order (n=2,3) remains valid when the Fock operator contains complex magnetic-field terms, preserving the perturbative ordering of sigma1 and sigma2 amplitudes.
    Invoked in Section II.D; the paper does not test convergence with respect to truncation order in the finite-field regime, and notes that other truncation schemes may be needed for strong correlation.
  • domain assumption CCSDT results are accurate reference values for benchmarking UCC2/UCC3 and CCSD in the tested systems.
    Used in Section VI.B and VI.D as the benchmark; the paper acknowledges CCSDT is not exact but assumes it is sufficiently accurate for these small systems.
  • domain assumption The Hamiltonian in Eq. 1 with GIAOs gives gauge-origin-independent energies in the basis-set limit, and the uncontracted basis sets used are flexible enough.
    Used throughout; standard assumption in finite-field quantum chemistry.
  • standard math The killer condition ansatz e^sigma R|0> yields orthonormal excited states and correct excitation energies within the UCC framework.
    From ref 73 and used in Section II.C to define EOM-UCC.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields." pith.science (2026). https://pith.science/paper/ORRFWPF4

@misc{pith2026250719270,
  author       = {Pith},
  title        = {Pith review of: Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/ORRFWPF4}},
  note         = {Machine review of arXiv:2507.19270}
}
read the original abstract

In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the non-Hermitian nature of the CC energy expression. A promising solution is provided by unitary Coupled-Cluster (UCC) theory, which retains the advantages of an exponential parameterization while ensuring real-valued energy eigenvalues. In this work, we present an implementation of finite-field second-order (ff-UCC2) and third-order (ff-UCC3) UCC theory. We assess the performance of these truncation levels in comparison to conventional finite-field CC methods, using the methylidyne ion, water, and boric acid.

Figures

Figures reproduced from arXiv: 2507.19270 by the authors.

Figure 1
Figure 1. Ground state and low-lying excited singlet states of CH [PITH_FULL_IMAGE:figures/full_fig_p007_1.png] view at source ↗
Figure 2
Figure 2. Water molecule in a magnetic field of B=0.5 [PITH_FULL_IMAGE:figures/full_fig_p008_2.png] view at source ↗
Figure 3
Figure 3. Correlation energy of the ground state (Fig. [PITH_FULL_IMAGE:figures/full_fig_p009_3.png] view at source ↗
Figures from the paper (6 more)
Figure 4
Figure 4. Figure 4: Energy differences, calculated as EUCC3 − ECCSD, for the ground (Fig. 4a) and first three excited states (Figs. 4b-4d) of the water molecule in a magnetic field of B=0.5 B0 as a function of its orientation, as pictured in [PITH_FULL_IMAGE:figures/full_fig_p010_4.png]
Figure 5
Figure 5. Figure 5: Real part of the energy surfaces of the ground and first three excited states of the water molecule in a [PITH_FULL_IMAGE:figures/full_fig_p011_5.png]
Figure 6
Figure 6. Figure 6: Imaginary part of the energy surfaces of the ground and first three excited states of the water molecule in [PITH_FULL_IMAGE:figures/full_fig_p012_6.png]
Figure 7
Figure 7. Figure 7: Boric acid B(OH)3, exhibiting C3h symmetry. EOM-CC code therefore cannot compute these states. While it is possible to access these states using a com￾plex EOM-CC code78, the use of complex algebra is more memory intensive and computationally expensive. Con￾sequently, …
Figure 8
Figure 8. Figure 8: Total energy of the ground state of boric acid B(OH) [PITH_FULL_IMAGE:figures/full_fig_p014_8.png]
Figure 9
Figure 9. Figure 9: Excitation energies of low-lying singlet states of each IRREP for B(OH) [PITH_FULL_IMAGE:figures/full_fig_p015_9.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

96 extracted references · 29 canonical work pages

  1. [1]

    Tyagi \ and\ author S

    author author A. Tyagi \ and\ author S. Banerjee ,\ @noop title Materials under extreme conditions: recent trends and future prospects \ ( publisher Elsevier ,\ year 2017 ) NoStop

    2017

  2. [2]

    Goldman ,\ @noop title Computational approaches for chemistry under extreme conditions ,\ Vol

    author author N. Goldman ,\ @noop title Computational approaches for chemistry under extreme conditions ,\ Vol. volume 28 \ ( publisher Springer ,\ year 2019 ) NoStop

    2019

  3. [3]

    Hampe \ and\ author S

    author author F. Hampe \ and\ author S. Stopkowicz ,\ title title Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields , \ 10.1063/1.4979624 journal journal J. Chem. Phys. \ volume 146 ,\ pages 154105 ( year 2017 ) NoStop

    doi:10.1063/1.4979624

  4. [4]

    Stopkowicz ,\ title title Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields , \ 10.1002/qua.25391 journal journal Int

    author author S. Stopkowicz ,\ title title Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields , \ 10.1002/qua.25391 journal journal Int. J. Quantum Chem. \ volume 118 ,\ pages e25391 ( year 2017 ) NoStop

    work page doi:10.1002/qua.25391

  5. [5]

    Holzer , author A

    author author C. Holzer , author A. M. \ Teale , author F. Hampe , author S. Stopkowicz , author T. Helgaker , \ and\ author W. Klopper ,\ title title GW quasiparticle energies of atoms in strong magnetic fields , \ https://doi.org/10.1063/1.5093396 journal journal J. Chem. Phys. \ volume 150 ,\ pages 214112 ( year 2019 ) NoStop

    doi:10.1063/1.5093396

  6. [6]

    Hampe \ and\ author S

    author author F. Hampe \ and\ author S. Stopkowicz ,\ title title Transition-dipole moments for electronic excitations in strong magnetic fields using equation-of-motion and linear response coupled-cluster theory , \ 10.1021/acs.jctc.9b00242 journal journal J. Chem. Theory Comput. \ volume 15 ,\ pages 4036--4043 ( year 2019 ) NoStop

    work page doi:10.1021/acs.jctc.9b00242

  7. [7]

    Hampe , author N

    author author F. Hampe , author N. Gross , \ and\ author S. Stopkowicz ,\ title title Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields , \ 10.1039/D0CP04169F journal journal Phys. Chem. Chem. Phys. \ volume 22 ,\ pages 23522--23529 ( year 2020 ) NoStop

    doi:10.1039/d0cp04169f

  8. [8]

    author author M. A. \ Hollands , author S. Stopkowicz , author M.-P. \ Kitsaras , author F. Hampe , author S. Blaschke , \ and\ author J. Hermes ,\ title title A DZ white dwarf with a 30 MG magnetic field , \ https://doi.org/10.1093/mnras/stad143 journal journal Mon. Not. R. Astron. Soc. \ volume 520 ,\ pages 3560--3575 ( year 2023 ) NoStop

    doi:10.1093/mnras/stad143

Show all 96 references
  1. [9]

    Franzon \ and\ author S

    author author B. Franzon \ and\ author S. Schramm ,\ title title Effects of strong magnetic fields and rotation on white dwarf structure , \ https://doi.org/10.1103/physrevd.92.083006 journal journal Phys. Rev. D \ volume 92 ,\ pages 083006 ( year 2015 ) NoStop

    doi

  2. [10]

    Franzon \ and\ author S

    author author B. Franzon \ and\ author S. Schramm ,\ title title Effects of magnetic fields in white dwarfs , \ 10.1088/1742-6596/861/1/012015 journal journal J. Phys. Conf. Ser. \ volume 861 ,\ pages 012015 ( year 2017 ) NoStop

    2017 doi

  3. [11]

    Bera \ and\ author D

    author author P. Bera \ and\ author D. Bhattacharya ,\ title title Mass radius relation of strongly magnetized white dwarfs: nearly independent of L andau quantization , \ 10.1093/mnras/stu2014 journal journal Mon. Not. R. Astron. Soc. \ volume 445 ,\ pages 3951--3958 ( year 2...

    doi

  4. [12]

    Boshkayev , author J

    author author K. Boshkayev , author J. A. \ Rueda , author R. Ruffini , \ and\ author I. Siutsou ,\ title title General relativistic white dwarfs and their astrophysical implications , \ 10.3938/jkps.65.855 journal journal J. Korean Chem. Soc. \ volume 65 ,\ pages 855--860 ( y...

    doi

  5. [13]

    Terada , author T

    author author Y. Terada , author T. Hayashi , author M. Ishida , author K. Mukai , author T. Dotani , author S. Okada , author R. Nakamura , author S. Naik , author A. Bamba , \ and\ author K. Makishima ,\ title title Suzaku discovery of hard X -ray pulsations from a rotating ...

    doi

  6. [14]

    Reimers , author S

    author author D. Reimers , author S. Jordan , author D. Koester , author N. Bade , author T. Koehler , \ and\ author L. Wisotzki ,\ title title Discovery of four white dwarfs with strong magnetic fields by the H amburg/ ESO survey , \ https://arxiv.org/abs/astro-ph/9604104 \ (...

    1996 arXiv

  7. [15]

    Koester \ and\ author G

    author author D. Koester \ and\ author G. Chanmugam ,\ title title Physics of white dwarf stars , \ 10.1088/0034-4885/53/7/001 journal journal Reports Prog. Phys. \ volume 53 ,\ pages 837--915 ( year 1990 ) NoStop

    1990 doi

  8. [16]

    author author J. L. \ Greenstein ,\ title title The identification of hydrogen in GRW +70 deg 8247 , \ 10.1086/184282 journal journal Astrophys. J. \ volume 281 ,\ pages L47--L50 ( year 1984 ) NoStop

    1984 doi

  9. [17]

    author author R. J. W. \ Henry \ and\ author R. F. \ Oconnell ,\ title title Hydrogen spectrum in magnetic white dwarfs - H-alpha, H-beta and H-gamma transitions , \ 10.1086/131540 journal journal Publ. Astron. Soc. Pacific \ volume 97 ,\ pages 333 ( year 1985 ) NoStop

    doi

  10. [18]

    Dufour , author J

    author author P. Dufour , author J. Liebert , author G. Fontaine , \ and\ author N. Behara ,\ title title White dwarf stars with carbon atmospheres , \ 10.1038/nature06318 journal journal Nature \ volume 450 ,\ pages 522--524 ( year 2007 ) NoStop

    doi

  11. [19]

    author author S. V. \ Berdyugina , author A. V. \ Berdyugin , \ and\ author V. Piirola ,\ title title Molecular magnetic dichroism in spectra of white dwarfs , \ 10.1103/PhysRevLett.99.091101 journal journal Phys. Rev. Lett. \ volume 99 ,\ pages 091101 ( year 2007 ) NoStop

    doi

  12. [20]

    Jordan ,\ title title Magnetic fields in white dwarfs and their direct progenitors , \ 10.1017/S1743921309030749 journal journal Proc

    author author S. Jordan ,\ title title Magnetic fields in white dwarfs and their direct progenitors , \ 10.1017/S1743921309030749 journal journal Proc. Int. Astron. Union \ volume 4 ,\ pages 369--378 ( year 2008 ) NoStop

    2008 doi

  13. [21]

    Xu , author M

    author author S. Xu , author M. Jura , author D. Koester , author B. Klein , \ and\ author B. Zuckerman ,\ title title Discovery of molecular hydrogen in white dwarf atmospheres , \ 10.1088/2041-8205/766/2/L18 journal journal Astrophys. J. \ volume 766 ,\ pages L18 ( year 2013...

    doi

  14. [22]

    author author J. D. \ Landstreet , author S. Bagnulo , author G. G. \ Valyavin , author L. Fossati , author S. Jordan , author D. Monin , \ and\ author G. A. \ Wade ,\ title title On the incidence of weak magnetic fields in DA white dwarfs , \ 10.1051/0004-6361/201219829 journ...

    doi

  15. [23]

    Bagnulo \ and\ author J

    author author S. Bagnulo \ and\ author J. D. \ Landstreet ,\ title title Discovery of six new strongly magnetic white dwarfs in the 20 pc local population , \ 10.1051/0004-6361/202038565 journal journal Astron. Astrophys. \ volume 643 ,\ pages A134 ( year 2020 ) NoStop

    doi

  16. [24]

    Rosner , author G

    author author W. Rosner , author G. Wunner , author H. Herold , \ and\ author H. Ruder ,\ title title Hydrogen atoms in arbitrary magnetic fields. I. Energy levels and wavefunctions , \ 10.1088/0022-3700/17/1/010 journal journal J. Phys. B At. Mol. Phys. \ volume 17 ,\ pages 2...

    doi

  17. [25]

    Schmelcher , author L

    author author P. Schmelcher , author L. S. \ Cederbaum , \ and\ author H. D. \ Meyer ,\ title title Electronic and nuclear motion and their couplings in the presence of a magnetic field , \ 10.1103/PhysRevA.38.6066 journal journal Phys. Rev. A \ volume 38 ,\ pages 6066--6079 (...

    doi

  18. [26]

    Schmelcher , author L

    author author P. Schmelcher , author L. S. \ Cederbaum , \ and\ author H. D. \ Meyer ,\ title title On the validity of the Born-Oppenhei- mer approximation in magnetic fields , \ 10.1088/0953-4075/21/15/005 journal journal J. Phys. B At. Mol. Opt. Phys. \ volume 21 ,\ pages L4...

    doi

  19. [27]

    Schmelcher \ and\ author L

    author author P. Schmelcher \ and\ author L. S. \ Cederbaum ,\ title title Molecules in strong magnetic fields: Properties of atomic orbitals , \ 10.1103/PhysRevA.37.672 journal journal Phys. Rev. A \ volume 37 ,\ pages 672--681 ( year 1988 ) NoStop

    doi

  20. [28]

    Schmelcher \ and\ author L

    author author P. Schmelcher \ and\ author L. S. \ Cederbaum ,\ title title On molecules and ions in strong magnetic fields , \ 10.1002/QUA.560400836 journal journal Int. J. Quantum Chem. \ volume 40 ,\ pages 371--385 ( year 1991 ) NoStop

    doi

  21. [29]

    Jordan , author P

    author author S. Jordan , author P. Schmelcher , author W. Becken , \ and\ author W. Schweizer ,\ title title Evidence for helium in the magnetic white dwarf GD 229 , \ @noop journal journal Astron. Astrophys. \ volume 336 ,\ pages L33--L36 ( year 1998 ) NoStop

    1998

  22. [30]

    Becken , author P

    author author W. Becken , author P. Schmelcher , \ and\ author F. K. \ Diakonos ,\ title title The helium atom in a strong magnetic field , \ 10.1088/0953-4075/32/6/018 journal journal J. Phys. B At. Mol. Opt. Phys. \ volume 32 ,\ pages 1557–1584 ( year 1999 ) NoStop

    doi

  23. [31]

    \ Al-Hujaj \ and\ author P

    author author O.-A. \ Al-Hujaj \ and\ author P. Schmelcher ,\ title title Lithium in strong magnetic fields , \ 10.1103/physreva.70.033411 journal journal Phys. Rev. A \ volume 70 ,\ pages 033411 ( year 2004 a ) NoStop

    2004 doi

  24. [32]

    \ Al-Hujaj \ and\ author P

    author author O.-A. \ Al-Hujaj \ and\ author P. Schmelcher ,\ title title Beryllium in strong magnetic fields , \ 10.1103/physreva.70.023411 journal journal Phys. Rev. A \ volume 70 ,\ pages 023411 ( year 2004 b ) NoStop

    2004 doi

  25. [33]

    London ,\ title title Théorie quantique des courants interatomiques dans les combinaisons aromatiques , \ 10.1051/jphysrad:01937008010039700 journal journal J

    author author F. London ,\ title title Théorie quantique des courants interatomiques dans les combinaisons aromatiques , \ 10.1051/jphysrad:01937008010039700 journal journal J. Phys. Radium \ volume 8 ,\ pages 397--409 ( year 1937 ) NoStop

    doi

  26. [34]

    author author H. F. \ Hameka ,\ title title On the nuclear magnetic shielding in the hydrogen molecule , \ 10.1080/00268975800100261 journal journal Mol. Phys. \ volume 1 ,\ pages 203--215 ( year 1958 ) NoStop

    1958 doi

  27. [35]

    Ditchfield ,\ title title Molecular orbital theory of magnetic shielding and magnetic susceptibility , \ 10.1063/1.1677088 journal journal J

    author author R. Ditchfield ,\ title title Molecular orbital theory of magnetic shielding and magnetic susceptibility , \ 10.1063/1.1677088 journal journal J. Chem. Phys. \ volume 56 ,\ pages 5688--5691 ( year 1972 ) NoStop

    1972 doi

  28. [36]

    Wolinski , author J

    author author K. Wolinski , author J. F. \ Hinton , \ and\ author P. Pulay ,\ title title Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , \ 10.1021/ja00179a005 journal journal J. Am. Chem. Soc. \ volume 112 ,\ pages...

    doi

  29. [37]

    Soncini \ and\ author P

    author author A. Soncini \ and\ author P. Fowler ,\ title title Non-linear ring currents: effect of strong magnetic fields on -electron circulation , \ 10.1016/j.cplett.2004.10.110 journal journal Chem. Phys. Lett. \ volume 400 ,\ pages 213--220 ( year 2004 ) NoStop

    2004 doi

  30. [38]

    author author E. I. \ Tellgren , author A. Soncini , \ and\ author T. Helgaker ,\ title title Nonperturbative ab initio calculations in strong magnetic fields using London orbitals , \ 10.1063/1.2996525 journal journal J. Chem. Phys. \ volume 129 ,\ pages 154114 ( year 2008 ) NoStop

    doi

  31. [39]

    author author K. K. \ Lange , author E. I. \ Tellgren , author M. R. \ Hoffmann , \ and\ author T. Helgaker ,\ title title A paramagnetic bonding mechanism for diatomics in strong magnetic fields , \ 10.1126/science.1219703 journal journal Science \ volume 337 ,\ pages 327–331...

    doi

  32. [40]

    Stopkowicz , author J

    author author S. Stopkowicz , author J. Gauss , author K. K. \ Lange , author E. I. \ Tellgren , \ and\ author T. Helgaker ,\ title title Coupled-cluster theory for atoms and molecules in strong magnetic fields , \ 10.1063/1.4928056 journal journal J. Chem. Phys. \ volume 143 ...

    doi

  33. [41]

    author author E. I. \ Tellgren , author A. M. \ Teale , author J. W. \ Furness , author K. K. \ Lange , author U. Ekstr \" o m , \ and\ author T. Helgaker ,\ title title Non-perturbative calculation of molecular magnetic properties within current-density functional theory , \ ...

    doi

  34. [42]

    author author J. W. \ Furness , author J. Verbeke , author E. I. \ Tellgren , author S. Stopkowicz , author U. Ekstr \" o m , author T. Helgaker , \ and\ author A. M. \ Teale ,\ title title Current density functional theory using meta-generalized gradient exchange-correlation ...

    doi

  35. [43]

    Čížek \ and\ author J

    author author J. Čížek \ and\ author J. Paldus ,\ title title Coupled cluster approach , \ 10.1088/0031-8949/21/3-4/006 journal journal Phys. Scr. \ volume 21 ,\ pages 251 ( year 1980 ) NoStop

    1980 doi

  36. [44]

    Čížek ,\ title title Origins of coupled cluster technique for atoms and molecules , \ https://doi.org/10.1007/BF01119616 journal journal Theor

    author author J. Čížek ,\ title title Origins of coupled cluster technique for atoms and molecules , \ https://doi.org/10.1007/BF01119616 journal journal Theor. chim. acta \ volume 80 ,\ pages 91--94 ( year 1991 ) NoStop

    1991 doi

  37. [45]

    author author R. J. \ Bartlett \ and\ author M. Musia ,\ title title Coupled-cluster theory in quantum chemistry , \ https://doi.org/10.1103/RevModPhys.79.291 journal journal Rev. Mod. Phys. \ volume 79 ,\ pages 291 ( year 2007 ) NoStop

    doi

  38. [46]

    author author G. D. \ Purvis \ and\ author R. J. \ Bartlett ,\ title title A full coupled-cluster singles and doubles model: The inclusion of disconnected triples , \ 10.1063/1.443164 journal journal J. Chem. Phys. \ volume 76 ,\ pages 1910–1918 ( year 1982 ) NoStop

    doi

  39. [47]

    author author Y. S. \ Lee , author S. A. \ Kucharski , \ and\ author R. J. \ Bartlett ,\ title title A coupled cluster approach with triple excitations , \ 10.1063/1.447591 journal journal J. Chem. Phys. \ volume 81 ,\ pages 5906–5912 ( year 1984 ) NoStop

    doi

  40. [48]

    Christiansen , author H

    author author O. Christiansen , author H. Koch , \ and\ author P. J rgensen ,\ title title The second-order approximate coupled cluster singles and doubles model CC2 , \ https://doi.org/10.1016/0009-2614(95)00841-Q journal journal Chem. Phys. Lett. \ volume 243 ,\ pages 409--4...

    doi

  41. [49]

    Koch , author O

    author author H. Koch , author O. Christiansen , author P. Jørgensen , author A. M. \ Sanchez de Mer \'a s , \ and\ author T. Helgaker ,\ title title The CC3 model: A n iterative coupled cluster approach including connected triples , \ https://doi.org/10.1063/1.473322 journal ...

    doi

  42. [50]

    author author J. F. \ Stanton ,\ title title Why CCSD (T) works: a different perspective , \ https://doi.org/10.1016/S0009-2614(97)01144-5 journal journal Chem. Phys. Lett. \ volume 281 ,\ pages 130--134 ( year 1997 ) NoStop

    1997 doi

  43. [51]

    author author J. F. \ Stanton \ and\ author R. J. \ Bartlett ,\ title title The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , \ 10.1063/1.464746 journal j...

    doi

  44. [52]

    \ Kitsaras , author L

    author author M.-P. \ Kitsaras , author L. Grazioli , \ and\ author S. Stopkowicz ,\ title title The approximate coupled-cluster methods CC2 and CC3 in a finite magnetic field , \ http://dx.doi.org/10.1063/5.0189350 journal journal J. Chem. Phys. \ volume 160 ,\ pages 094112 (...

    doi

  45. [53]

    K\" o hn \ and\ author A

    author author A. K\" o hn \ and\ author A. Tajti ,\ title title Can coupled-cluster theory treat conical intersections? \ http://dx.doi.org/10.1063/1.2755681 journal journal J. Chem. Phys. \ volume 127 ,\ pages 044105 ( year 2007 ) NoStop

    doi

  46. [54]

    Thomas , author F

    author author S. Thomas , author F. Hampe , author S. Stopkowicz , \ and\ author J. Gauss ,\ title title Complex ground-state and excitation energies in coupled-cluster theory , \ http://dx.doi.org/10.1080/00268976.2021.1968056 journal journal Mol. Phys. \ volume 119 ,\ pages ...

    2021

  47. [55]

    author author K. B. \ Bravaya , author D. Zuev , author E. Epifanovsky , \ and\ author A. I. \ Krylov ,\ title title Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examp...

    doi

  48. [56]

    \ Jagau , author D

    author author T.-C. \ Jagau , author D. Zuev , author K. B. \ Bravaya , author E. Epifanovsky , \ and\ author A. I. \ Krylov ,\ title title Correction to A fresh look at resonances and complex absorbing potentials: Density matrix-based approach , \ 10.1021/acs.jpclett.5b02017 ...

    doi

  49. [57]

    \ Jagau , author K

    author author T.-C. \ Jagau , author K. B. \ Bravaya , \ and\ author A. I. \ Krylov ,\ title title Extending quantum chemistry of bound states to electronic resonances , \ 10.1146/annurev-physchem-052516-050622 journal journal Annu. Rev. Phys. Chem. \ volume 68 ,\ pages 525–55...

    doi

  50. [58]

    Benda \ and\ author T.-C

    author author Z. Benda \ and\ author T.-C. \ Jagau ,\ title title Locating exceptional points on multidimensional complex-valued potential energy surfaces , \ 10.1021/acs.jpclett.8b03228 journal journal J. Phys. Chem. Lett. \ volume 9 ,\ pages 6978–6984 ( year 2018 ) NoStop

    doi

  51. [59]

    author author W. Kutzelnigg ,\ title title Pair correlation theories , \ in\ https://doi.org/10.1007/978-1-4757-0887-5_5 booktitle Methods of electronic structure theory ,\ editor edited by\ editor H. F. \ Schaefer III \ ( publisher Springer ,\ address Boston, MA ,\ year 1977 ...

    doi

  52. [60]

    author author R. J. \ Bartlett , author S. A. \ Kucharski , \ and\ author J. Noga ,\ title title Alternative coupled-cluster ans\" a tze II. The unitary coupled-cluster method , \ 10.1016/s0009-2614(89)87372-5 journal journal Chem. Phys. Lett. \ volume 155 ,\ pages 133–140 ( y...

    doi

  53. [61]

    Romero , author R

    author author J. Romero , author R. Babbush , author J. R. \ McClean , author C. Hempel , author P. J. \ Love , \ and\ author A. Aspuru-Guzik ,\ title title Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz , \ 10.1088/2058-9565/aad3e...

    doi

  54. [62]

    Lee , author W

    author author J. Lee , author W. J. \ Huggins , author M. Head-Gordon , \ and\ author K. B. \ Whaley ,\ title title Generalized unitary coupled cluster wave functions for quantum computation , \ 10.1021/acs.jctc.8b01004 journal journal J. Chem. Theory Comput. \ volume 15 ,\ pa...

    doi

  55. [63]

    author author F. A. \ Evangelista , author G. K.-L. \ Chan , \ and\ author G. E. \ Scuseria ,\ title title Exact parameterization of fermionic wave functions via unitary coupled cluster theory , \ http://dx.doi.org/10.1063/1.5133059 journal journal J. Chem. Phys. \ volume 151 ...

    doi

  56. [64]

    Anand , author P

    author author A. Anand , author P. Schleich , author S. Alperin-Lea , author P. W. K. \ Jensen , author S. Sim , author M. Díaz-Tinoco , author J. S. \ Kottmann , author M. Degroote , author A. F. \ Izmaylov , \ and\ author A. Aspuru-Guzik ,\ title title A quantum computing vi...

    doi

  57. [65]

    Culpitt , author E

    author author T. Culpitt , author E. I. \ Tellgren , \ and\ author F. Pavošević ,\ title title Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field , \ 10.1063/5.0177417 journal journal J. Chem. Phys. \ volume 159 ( year 2023 ),\ 1...

    doi

  58. [66]

    author author A. G. \ Taube \ and\ author R. J. \ Bartlett ,\ title title New perspectives on unitary coupled‐cluster theory , \ 10.1002/qua.21198 journal journal Int. J. Quantum Chem. \ volume 106 ,\ pages 3393–3401 ( year 2006 ) NoStop

    doi

  59. [67]

    Liu \ and\ author L

    author author J. Liu \ and\ author L. Cheng ,\ title title Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme , \ https://doi.org/10.1063/5.0062090 journal journal J. Chem. Phys. \ volume...

    doi

  60. [68]

    Liu , author D

    author author J. Liu , author D. A. \ Matthews , \ and\ author L. Cheng ,\ title title Quadratic unitary coupled-cluster singles and doubles scheme: Efficient implementation, benchmark study, and formulation of an extended version , \ 10.1021/acs.jctc.1c01210 journal journal J...

    doi

  61. [69]

    author author N. P. \ Bauman \ and\ author K. Kowalski ,\ title title Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies , \ http://dx.doi.org/10.1063/5.0076260 journal journal J. Chem. Phys. \ volume 156 ,\ page...

    doi

  62. [70]

    Neuscamman , author T

    author author E. Neuscamman , author T. Yanai , \ and\ author G. K.-L. \ Chan ,\ title title Quadratic canonical transformation theory and higher order density matrices , \ http://dx.doi.org/10.1063/1.3086932 journal journal J. Chem. Phys. \ volume 130 ,\ pages 124102 ( year 2...

    doi

  63. [71]

    Liu , author A

    author author J. Liu , author A. Asthana , author L. Cheng , \ and\ author D. Mukherjee ,\ title title Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications , \ https://doi.org/10.1063/1.5030344 journal j...

    doi

  64. [72]

    author author J. T. \ Phillips , author L. N. \ Koulias , author S. H. \ Yuwono , \ and\ author A. E. \ DePrince ,\ title title Comparing perturbative and commutator-rank-based truncation schemes in unitary coupled-cluster theory , \ https://arxiv.org/abs/2503.00617 \ ( year 2...

    2025 arXiv

  65. [73]

    Asthana , author A

    author author A. Asthana , author A. Kumar , author V. Abraham , author H. Grimsley , author Y. Zhang , author L. Cincio , author S. Tretiak , author P. A. \ Dub , author S. E. \ Economou , author E. Barnes , et al. ,\ title title Quantum self-consistent equation-of-motion met...

    doi

  66. [74]

    Hodecker , author S

    author author M. Hodecker , author S. M. \ Thielen , author J. Liu , author D. R. \ Rehn , \ and\ author A. Dreuw ,\ title title Third-order U nitary C oupled C luster ( UCC 3) for excited electronic states: Efficient implementation and benchmarking , \ https://doi.org/10.1021...

    doi

  67. [75]

    author author S. M. \ Thielen , author M. Hodecker , author J. Piazolo , author D. R. \ Rehn , \ and\ author A. Dreuw ,\ title title Unitary coupled-cluster approach for the calculation of core-excited states and X -ray absorption spectra , \ 10.1063/5.0047134 journal journal ...

    doi

  68. [76]

    Hodecker , author A

    author author M. Hodecker , author A. L. \ Dempwolff , author J. Schirmer , \ and\ author A. Dreuw ,\ title title Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization , \ http://dx.doi.org/10.1063/5.00709...

    doi

  69. [77]

    Dreuw , author A

    author author A. Dreuw , author A. Papapostolou , \ and\ author A. L. \ Dempwolff ,\ title title Algebraic D iagrammatic C onstruction schemes employing the intermediate state formalism: Theory, capabilities, and interpretation , \ 10.1021/acs.jpca.3c02761 journal journal J. P...

    doi

  70. [78]

    \ Kitsaras ,\ title Finite magnetic-field coupled-cluster methods: efficiency and utilities ,\ 10.25358/OPENSCIENCE-9599 Ph.D

    author author M.-P. \ Kitsaras ,\ title Finite magnetic-field coupled-cluster methods: efficiency and utilities ,\ 10.25358/OPENSCIENCE-9599 Ph.D. thesis ,\ school Johannes Gutenberg-Universit\" a t Mainz ( year 2023 ) NoStop

    2023 doi

  71. [79]

    Kim \ and\ author A

    author author Y. Kim \ and\ author A. I. \ Krylov ,\ title title Two algorithms for excited-state quantum solvers: Theory and application to EOM-UCCSD , \ http://dx.doi.org/10.1021/acs.jpca.3c02480 journal journal J. Phys. Chem. A \ volume 127 ,\ pages 6552–6566 ( year 2023 ) NoStop

    doi

  72. [80]

    author author F. A. \ Evangelista ,\ title title Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better , \ http://dx.doi.org/10.1063/1.3598471 journal journal J. Chem. Phys. \ volume 134 ,\ pages 224102 ( year 2011 ) NoStop

    doi

  73. [81]

    Shavitt \ and\ author R

    author author I. Shavitt \ and\ author R. J. \ Bartlett ,\ 10.1017/cbo9780511596834 title Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory \ ( publisher Cambridge University Press ,\ address Cambridge ,\ year 2009 ) NoStop

    doi

  74. [82]

    Hampe , author S

    author author F. Hampe , author S. Stopkowicz , author N. Groß , author M.-P. \ Kitsaras , author L. Grazioli , author S. Blaschke , author L. Monzel , author P. Yerg \"u n , \ and\ author C.-M. \ Röper ,\ @noop title QCUMBRE , quantum chemical utility enabling magnetic-field ...

  75. [83]

    Gauss , author F

    author author J. Gauss , author F. Lipparini , author S. Burger , author S.Blaschke , author M.-P. \ Kitsaras , \ and\ author S. Stopkowicz ,\ @noop title MINT, Mainz INTegral package , \ ( year 2015-2023 ),\ note Johannes Gutenberg-Universität Mainz, unpublished NoStop

    2015

  76. [84]

    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 c...

    doi

  77. [85]

    author author C. L. \ Lawson , author R. J. \ Hanson , author D. R. \ Kincaid , \ and\ author F. T. \ Krogh ,\ title title Basic linear algebra subprograms for fortran usage , \ 10.1145/355841.355847 journal journal ACM Trans. Math. Softw. \ volume 5 ,\ pages 308–323 ( year 19...

  78. [86]

    u n, C . Z hang, X . Z heng, and the integral packages MOLECULE ( J . A lml \

    author author J. F. \ Stanton , author J. Gauss , author L. Cheng , author M. E. \ Harding , author D. A. \ Matthews , \ and\ author P. G. \ Szalay ,\ @noop title CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package , \ note W ith c...

  79. [87]

    author author B. P. \ Pritchard , author D. Altarawy , author B. Didier , author T. D. \ Gibsom , \ and\ author T. L. \ Windus ,\ title title A new basis set exchange: An open, up-to-date resource for the molecular sciences community , \ 10.1021/acs.jcim.9b00725 journal journa...

    doi

  80. [88]

    Feller ,\ title title The role of databases in support of computational chemistry calculations , \ 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P journal journal J

    author author D. Feller ,\ title title The role of databases in support of computational chemistry calculations , \ 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P journal journal J. Comput. Chem. \ volume 17 ,\ pages 1571--1586 ( year 1996 ) NoStop

    doi

  81. [89]

    author author K. L. \ Schuchardt , author B. T. \ Didier , author T. Elsethagen , author L. Sun , author V. Gurumoorthi , author J. Chase , author J. Li , \ and\ author T. L. \ Windus ,\ title title Basis set exchange: A community database for computational sciences , \ 10.102...

    doi

  82. [90]

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

    doi

  83. [91]

    author author R. A. \ Kendall , author T. H. \ Dunning , \ and\ author R. J. \ Harrison ,\ title title Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions , \ 10.1063/1.462569 journal journal J. Chem. Phys. \ volume 96 ,\ pages 6796--...

    doi

  84. [92]

    author author B. P. \ Prascher , author D. E. \ Woon , author K. A. \ Peterson , author T. H. \ Dunning , \ and\ author A. K. \ Wilson ,\ title title Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis set...

    doi

  85. [93]

    author author E. F. \ Kj nstad \ and\ author H. Koch ,\ title title An orbital invariant similarity constrained coupled cluster model , \ https://doi.org/10.1021/acs.jctc.9b00702 journal journal J. Chem. Theory Comput. \ volume 15 ,\ pages 5386--5397 ( year 2019 ) NoStop

    doi

  86. [94]

    author author M. R. \ Hoffmann \ and\ author J. Simons ,\ title title A unitary multiconfigurational coupled-cluster method: Theory and applications , \ 10.1063/1.454125 journal journal J. Chem. Phys. \ volume 88 ,\ pages 993–1002 ( year 1988 ) NoStop

    doi

  87. [95]

    author author E. F. \ Kjønstad , author S. Angelico , \ and\ author H. Koch ,\ title title Coupled cluster theory for nonadiabatic dynamics: Nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory , \ 10.1021/acs.jctc.4c00276 journal journ...

    doi

  88. [96]

    Stoll , author S

    author author L. Stoll , author S. Angelico , author E. F. \ Kjønstad , \ and\ author H. Koch ,\ title title Similarity constrained CC2 for efficient coupled cluster nonadiabatic dynamics , \ https://arxiv.org/abs/2504.11157 \ ( year 2025 ),\ https://arxiv.org/abs/2504.11157 NoStop

    2025 arXiv

Pith tools

Reviewed August 15, 2026 · model on record in the stance chip above.