Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 335

The DOI matches its Crossref record; 51 of the 51 references it cites were found in a registry or an index.

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

Levchenko, Sergey V., Krylov, Anna I.·2004·The Journal of Chemical Physics
DOI 10.1063/1.1630018
Open this paper in CoChat — free account

Abstract

While the equation-of-motion coupled-cluster (EOM-CC) method is capable of describing certain multiconfigurational wave functions within a single-reference framework (e.g., open-shell type excited states, doublet radicals, etc.), it may fail in cases of more extensive degeneracy, e.g., bond breaking and polyradicals. This work presents an extension of the EOM-CC approach to these chemically important situations. In our approach, target multiconfigurational wave functions are described as spin-flipping excitations from the high-spin reference state. This enables a balanced treatment of nearly degenerate electronic configurations present in the target low-spin wave functions. The relations between the traditional spin-conserving EOM models and the EOM spin-flip method is discussed. The presentation of the formalism emphasizes the variational properties of the theory and shows that the killer condition is rigorously satisfied in single-reference EOM-CC theories. The capabilities and advantages of the new approach are demonstrated by its application to cyclobutadiene.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1063/1.1630018

Cites

51 of 51 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Show all 51 references

Cited by

See all 335

Metadata

Authors
Levchenko, S. V., & Krylov, A. I.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2004-01-01
Volume
120
Issue
1
Pages
175-185
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1630018
OpenAlex
W1982985312
Cited by
335
References
51
FWCI
6.54
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

How to cite

Cite CoChat for the checks on this page, and the paper for its own findings.

This page
CoChat. (2026). Citation check: Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. https://app.cochat.ai/papers/10.1063/1.1630018
The paper
Levchenko, S. V., & Krylov, A. I. (2004). Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. The Journal of Chemical Physics. https://doi.org/10.1063/1.1630018

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.