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Coupled cluster theory for high spin, open shell reference wave functions
Abstract
The coupled cluster method restricted to single and double excitations (CCSD) is considered for the case of a spin restricted Hartree–Fock open shell reference determinant. A spin–orbital based formulation, in which the cluster operator spans exactly the minimal first order interacting space, is presented, and computationally optimal working equations are given. In the limit of a large number of closed shell orbitals, the cost is identical to that of an optimum treatment of an equivalent closed shell problem, which is obtained as a special case of the formulation presented. The theory is applied to the calculation of a number of diatomic potential energy functions and compared with spin-unrestricted theory.
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Cited by
All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712
Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
Zhai, H.-J., Wang, L.-S., Alexandrova, A. N., & Boldyrev, A. I. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1511184 · Cited by 253
Theoretical study of hydrogenation of the doubly aromatic B 7 − cluster
Alexandrova, A. N., Koyle, E., & Boldyrev, A. I. (2006) · Journal of Molecular Modeling · doi:10.1007/s00894-005-0035-5 · Cited by 52
An interstellar synthesis of phosphorus oxoacids
Turner, A. M., Bergantini, A., Abplanalp, M. J., Zhu, C., Góbi, S., Sun, B.-J., Chao, K.-H., Chang, A. H. H., Meinert, C., & Kaiser, R. I. (2018) · Nature Communications · doi:10.1038/s41467-018-06415-7 · Cited by 50
Metadata
- Authors
- Knowles, P. J., Hampel, C., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1993-10-01
- Volume
- 99
- Issue
- 7
- Pages
- 5219-5227
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2018937156
- Cited by
- 2,027
- References
- 0
- FWCI
- 18.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- Knowles, P. J., Hampel, C., & Werner, H.-J. (1993). Coupled cluster theory for high spin, open shell reference wave functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.465990
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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.
