The DOI matches its Crossref record.
Ionization energies of water from PNO-CI calculations
Abstract
A new configuration interaction method using a non-orthogonal set of pseudonatural orbitals (PNO-CI) is applied to the ground state of water and five states of the ionized molecule. Including only double substitutions, the computed upper bound for the ground state is 0.0631 a.u. above the experimental non-relativistic value. An approximate treatment of unlinked clusters lowers the energy by 0.0145 a.u. Thus above 90% of the total correlation energy is accounted for. The computed vertical ionization energies (IE's) agree with experiment to within 2%. An analysis of the IE's shows the causes of anomalous behavior of correlation energies and supports a suggestion for useful limited CI calculations of vertical IE's. The equilibrium geometries of the three lowest states of the ion are determined by SCF calculations and estimates for the adiabatic IE's are given.
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
Hampel, C., Peterson, K. A., & Werner, H.-J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)86093-w · Cited by 1,643
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
Werner, H.-J., & Meyer, W. (1976) · Molecular Physics · doi:10.1080/00268977600100651 · Cited by 640
Self-citationSaitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
Bulik, I. W., Henderson, T. M., & Scuseria, G. E. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00422 · Cited by 161
Metadata
- Authors
- Meyer, W.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2009-06-18
- Volume
- 5
- Issue
- S5
- Pages
- 341-348
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2108980885
- Cited by
- 402
- References
- 0
- FWCI
- 5.20
- 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: Ionization energies of water from PNO-CI calculations. https://app.cochat.ai/papers/10.1002/qua.560050839
- The paper
- Meyer, W. (2009). Ionization energies of water from PNO-CI calculations. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560050839
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.
