The DOI matches its Crossref record.
C2 V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model
Abstract
The coupled‐cluster single and double excitation model (CCSD) is applied to an energy path for the insertion of Be into H 2 and compared to the full configuration interaction (FCI) and full valence–multiconfiguration self‐consistent field (FV–MCSCF) results. This model problem is a severe test of a single‐reference‐function correlated method since two configurations are heavily weighted in the FCI description. CCSD is demonstrated to describe the FCI results using a single reference function which, however, changes orbital characteristics along the sampling path. In this case CCSD gives excellent agreement with the FCI results.
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Citations
Cited by
Nakano, H. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465674 · Cited by 913
Mahapatra, U. S., Datta, B., & Mukherjee, D. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478523 · Cited by 425
Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453655 · Cited by 408
Scuseria, G. E., Scheiner, A. C., Lee, T. J., Rice, J. E., & Schaefer, H. F. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452039 · Cited by 362
Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches
Kucharski, S. A., & Bartlett, R. J. (1986) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60051-9 · Cited by 278
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Metadata
- Authors
- Purvis, G. D., Shepard, R., Brown, F. B., & Bartlett, R. J.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1983-03
- Volume
- 23
- Issue
- 3
- Pages
- 835-845
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2054533336
- Cited by
- 164
- References
- 0
- FWCI
- 5.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: C2 V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model. https://app.cochat.ai/papers/10.1002/qua.560230307
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- Purvis, G. D., Shepard, R., Brown, F. B., & Bartlett, R. J. (1983). C2 V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560230307
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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.
