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A modified coupled pair functional approach
Abstract
A modified coupled pair functional (MCPF) method is presented that dramatically improves properties for cases where the Hartree–Fock reference configuration is not a good zeroth-order description of the wave function. This new methodology is compared to singles-plus-doubles configuration interaction and the CPF method of Ahlrichs et al. for the ground states of NiH, CuH, and ZnH.
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Citations
Cited by
Theoretical Studies on Reactions of Transition-Metal Complexes
Niu, S., & Hall, M. B. (2000) · Chemical Reviews · doi:10.1021/cr980404y · Cited by 844
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
Electronic and Atomic Structure, and Magnetism of Transition-Metal Clusters
Alonso, J. A. (2000) · Chemical Reviews · doi:10.1021/cr980391o · Cited by 549
2MOLCAS as a development platform for quantum chemistry software
Veryazov, V., Widmark, P., Serrano‐Andrés, L., Lindh, R., & Roos, B. O. (2004) · International Journal of Quantum Chemistry · doi:10.1002/qua.20166 · Cited by 330
Peterson, K. A., Kendall, R. A., & Dunning, T. H. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465307 · Cited by 290
Metadata
- Authors
- Chong, D. P., & Langhoff, S. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-05-15
- Volume
- 84
- Issue
- 10
- Pages
- 5606-5610
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011321799
- Cited by
- 336
- References
- 0
- FWCI
- 10.55
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: A modified coupled pair functional approach. https://app.cochat.ai/papers/10.1063/1.449920
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- Chong, D. P., & Langhoff, S. R. (1986). A modified coupled pair functional approach. The Journal of Chemical Physics. https://doi.org/10.1063/1.449920
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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.
