The DOI matches its Crossref record.
Natural population analysis
Abstract
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alternative to conventional Mulliken population analysis, and seems to exhibit improved numerical stability and to better describe the electron distribution in compounds of high ionic character, such as those containing metal atoms. We calculated ab initio SCF-MO wave functions for compounds of type CH3X and LiX (X=F, OH, NH2, CH3, BH2, BeH, Li, H) in a variety of basis sets to illustrate the generality of the method, and to compare the natural populations with results of Mulliken analysis, density integration, and empirical measures of ionic character. Natural populations are found to give a satisfactory description of these molecules, providing a unified treatment of covalent and extreme ionic limits at modest computational cost.
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
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Bohmann, J. A., Weinhold, F., & Farrar, T. C. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474464 · Cited by 306
Self-citationA uniform approach to the description of multicenter bonding
Szczepanik, D. W., Andrzejak, M., Dyduch, K., Żak, E., Makowski, M., Mazur, G., & Mrozek, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02932a · Cited by 207
tmQM Dataset─Quantum Geometries and Properties of 86k Transition Metal Complexes
Balcells, D., & Skjelstad, B. B. (2020) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.0c01041 · Cited by 143
Metadata
- Authors
- Reed, A. E., Weinstock, R. B., & Weinhold, F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-07-15
- Volume
- 83
- Issue
- 2
- Pages
- 735-746
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1993383767
- Cited by
- 9,925
- References
- 0
- FWCI
- 7.39
- 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: Natural population analysis. https://app.cochat.ai/papers/10.1063/1.449486
- The paper
- Reed, A. E., Weinstock, R. B., & Weinhold, F. (1985). Natural population analysis. The Journal of Chemical Physics. https://doi.org/10.1063/1.449486
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.
