The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
Abstract
A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are optimized for calculating nuclear magnetic shielding constants. For the elements H-Ar, these are computationally more efficient than the previously proposed general contracted pcS-n basis sets, and the new basis sets are extended to also include the elements K-Kr. The pcSseg-n basis sets are optimized at the density functional level of theory, but it has been shown previously that these property-optimized basis sets are also suitable for calculating shielding constants with correlated wave function methods. The pcSseg-n basis sets are available in qualities ranging from (unpolarized) double-ζ to pentuple-ζ quality and should be suitable for both routine and benchmark calculations of nuclear magnetic shielding constants. The ability to rigorously separate basis set and method errors should aid in developing more accurate methods.
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
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598
Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Hehre, W. J., Ditchfield, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,855
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
McLean, A. D., & Chandler, G. S. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438980 · Cited by 9,798
Cited by
Famiano, M. A., Boyd, R. N., Kajino, T., & Onaka, T. (2018) · Astrobiology · doi:10.1089/ast.2017.1686 · Cited by 28
Famiano, M. A., Boyd, R. N., Kajino, T., Onaka, T., & Mo, Y. (2018) · Scientific Reports · doi:10.1038/s41598-018-27110-z · Cited by 21
Metadata
- Authors
- Jensen, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-12-04
- Volume
- 11
- Issue
- 1
- Pages
- 132-138
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2321463950
- Cited by
- 355
- References
- 50
- FWCI
- 2.83
- 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: Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. https://app.cochat.ai/papers/10.1021/ct5009526
- The paper
- Jensen, F. (2015). Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct5009526
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.
