The DOI matches its Crossref record.
Analytic second derivatives for general coupled-cluster and configuration-interaction models
Abstract
Analytic second derivatives of energy for general coupled-cluster (CC) and configuration-interaction (CI) methods have been implemented using string-based many-body algorithms. Wave functions truncated at an arbitrary excitation level are considered. The presented method is applied to the calculation of CC and CI harmonic frequencies and nuclear magnetic resonance chemical shifts up to the full CI level for some selected systems. The present benchmarks underline the importance of higher excitations in high-accuracy calculations.
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
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Matthews, D. A., Cheng, L., Harding, M. E., Lipparini, F., Stopkowicz, S., Jagau, T.-C., Szalay, P. G., Gauss, J., & Stanton, J. F. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004837 · Cited by 729
Self-citationRecent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
The MRCC program system: Accurate quantum chemistry from water to proteins
Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi-Nagy, L., Hégely, B., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5142048 · Cited by 502
Self-citationA new internally contracted multi-reference configuration interaction method
Shamasundar, K. R., Knizia, G., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3609809 · Cited by 345
Metadata
- Authors
- Kállay, M., & Gauss, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-04-15
- Volume
- 120
- Issue
- 15
- Pages
- 6841-6848
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1998959663
- Cited by
- 190
- References
- 0
- FWCI
- 9.21
- 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: Analytic second derivatives for general coupled-cluster and configuration-interaction models. https://app.cochat.ai/papers/10.1063/1.1668632
- The paper
- Kállay, M., & Gauss, J. (2004). Analytic second derivatives for general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics. https://doi.org/10.1063/1.1668632
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.
