The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
Abstract
The explicitly-correlated coupled-cluster method CCSD(T)(R12) is extended to include F12 geminal basis functions that decay exponentially with the interelectronic distance and reproduce the form of the average Coulomb hole more accurately than linear-r(12). Equations derived using the Ansatz 2 strong orthogonality projector are presented. The convergence of the correlation energy with orbital basis set for the new CCSD(T)(F12) method is studied and found to be rapid, 98% of the basis set limit correlation energy is typically recovered using triple-zeta orbital basis sets. The performance for reaction enthalpies is assessed via a test set of 15 reactions involving 23 molecules. The title statement is found to hold equally true for total and relative correlation energies.
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
Cites
Molecular Electronic‐Structure Theory
Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594
Cited by
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Explicitly Correlated R12/F12 Methods for Electronic Structure
Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
Řezáč, J., & Hobza, P. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00526 · Cited by 455
Hättig, C., Tew, D. P., & Köhn, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442368 · Cited by 310
Self-citationExplicitly correlated RMP2 for high-spin open-shell reference states
Knizia, G., & Werner, H.-J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2889388 · Cited by 276
Metadata
- Authors
- Tew, D. P., Klopper, W., Neiss, C., & Hättig, C.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2007
- Volume
- 9
- Issue
- 16
- Pages
- 1921-1930
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2099798607
- Cited by
- 259
- References
- 1
- FWCI
- 17.11
- 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: Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets. https://app.cochat.ai/papers/10.1039/b617230j
- The paper
- Tew, D. P., Klopper, W., Neiss, C., & Hättig, C. (2007). Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets. Phys. Chem. Chem. Phys. https://doi.org/10.1039/b617230j
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.
