The DOI matches its Crossref record.
Simplifications in the generation and transformation of two‐electron integrals in molecular calculations
Abstract
Approximate numerical linear dependence among the columns of the two‐electron integral matrix and the positiveness of the Coulomb operator are exploited in order to reduce the number of integrals that need to be calculated when a numerical accuracy is given by the machine in use or by the choice of the investigator. Numerical results presented indicate that the method leads to an algorithm for carrying out the two‐electron integral four‐index transformation which in practice can be achieved in a small fraction (˜1/5–1/3) of the time required to generate the integrals by one of the fastest available Gaussian integral programs, Almlöf's MOLECULE. This effectively removes one of the major bottlenecks of computational quantum chemistry.
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.
Integrity signals
Registry
Cites
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.
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
Cited by
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
The Variational Quantum Eigensolver: A review of methods and best practices
Tilly, J., Chen, H., Cao, S., Picozzi, D., Setia, K., Li, Y., Grant, E., Wossnig, L., Rungger, I., Booth, G. H., et al. (2022) · Physics Reports · doi:10.1016/j.physrep.2022.08.003 · Cited by 1,031
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Unbiased auxiliary basis sets for accurate two-electron integral approximations
Aquilante, F., Lindh, R., & Bondo Pedersen, T. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2777146 · Cited by 386
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
Cremer, D. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.58 · Cited by 274
Metadata
- Authors
- Beebe, N. H. F., & Linderberg, J.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1977-10
- Volume
- 12
- Issue
- 4
- Pages
- 683-705
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2031301148
- Cited by
- 532
- References
- 0
- FWCI
- 1.78
- 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: Simplifications in the generation and transformation of two‐electron integrals in molecular calculations. https://app.cochat.ai/papers/10.1002/qua.560120408
- The paper
- Beebe, N. H. F., & Linderberg, J. (1977). Simplifications in the generation and transformation of two‐electron integrals in molecular calculations. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560120408
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.
