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Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the BH3Molecule
Abstract
The equations of the coupled-pair many-electron theory (CPMET) are extended to incorporate the effect of both unlinked and linked triexcited clusters. The minimal basis correlation energy of the B${\mathrm{H}}_{3}$ molecule in the ground state is calculated using the ordinary as well as extended CPMET in various degrees of approximation, and the relative importance of linked and unlinked triexcited clusters is studied. The results afford an unambiguous conclusion for closed-shell systems that, in contrast to the situation with tetraexcited states, unlinked triexcited clusters are negligible relative to the linked ones. It is shown that the extended CPMET reproduces the full configuration-interaction results to a very high degree of accuracy.
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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
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
Coupled-cluster method for multideterminantal reference states
Jeziorski, B., & Monkhorst, H. J. (1981) · Physical Review A · doi:10.1103/physreva.24.1668 · Cited by 873
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Kowalski, K., & Piecuch, P. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481769 · Cited by 440
Metadata
- Authors
- Paldus, J., Čížek, J., & Shavitt, I.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1972-01-01
- Volume
- 5
- Issue
- 1
- Pages
- 50-67
- ISSN
- 0556-2791 (ISSN-L)
- OpenAlex
- W2091828981
- Cited by
- 913
- References
- 0
- FWCI
- 4.09
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the BH3Molecule. https://app.cochat.ai/papers/10.1103/physreva.5.50
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- Paldus, J., Čížek, J., & Shavitt, I. (1972). Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the BH3Molecule. Physical Review A. https://doi.org/10.1103/physreva.5.50
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