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Self-Consistent Perturbation Theory. II. Extension to Open Shells
Abstract
The self-consistent perturbation theory developed in earlier papers is extended to the open-shell case. Density matrices for both shells are calculated iteratively until first-order self-consistency is achieved. A numerical application indicates the importance of considering both shells separately when discussing the effects of polarization on the charge density and the spin density.
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Cited by
General atomic and molecular electronic structure system
Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
Hong, Y., Meng, L., Chen, S., Leung, C. W. T., Da, L.-T., Faisal, M., Silva, D.-A., Liu, J., Lam, J. W. Y., Huang, X., et al. (2012) · Journal of the American Chemical Society · doi:10.1021/ja208720a · Cited by 388
Stephen, R., Sunoj, R. B., & Ghosh, P. (2011) · Dalton Transactions · doi:10.1039/c1dt10345h · Cited by 23
Metadata
- Authors
- McWeeny, R., & Diercksen, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1968-12-01
- Volume
- 49
- Issue
- 11
- Pages
- 4852-4856
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011188705
- Cited by
- 421
- References
- 0
- FWCI
- 1.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Self-Consistent Perturbation Theory. II. Extension to Open Shells. https://app.cochat.ai/papers/10.1063/1.1669970
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- McWeeny, R., & Diercksen, G. (1968). Self-Consistent Perturbation Theory. II. Extension to Open Shells. The Journal of Chemical Physics. https://doi.org/10.1063/1.1669970
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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.
