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The coupled‐cluster method with a multiconfiguration reference state
Abstract
The coupled‐cluster approach to obtaining the bond‐state wave functions of many‐electron systems is extended, with a set of physically reasonable approximations, to admit a multiconfiguration reference state. This extension permits electronic structure calculations to be performed on correlated closed‐ or open‐shell systems with potentially uniform precision for all molecular geometries. Explicit coupled cluster working equations are derived using a multiconfiguration reference state for the case in which the so‐called cluster operator is approximated by its one‐ and two‐particle components. The evaluation of the requisite matrix elements is facilitated by use of the unitary group generators which have recently received wide attention and use in the quantum chemistry community.
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Cited by
The full CCSDT model for molecular electronic structure
Noga, J., & Bartlett, R. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452353 · Cited by 1,355
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
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Matthews, D. A., Cheng, L., Harding, M. E., Lipparini, F., Stopkowicz, S., Jagau, T.-C., Szalay, P. G., Gauss, J., & Stanton, J. F. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004837 · Cited by 729
Mahapatra, U. S., Datta, B., & Mukherjee, D. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478523 · Cited by 425
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
Metadata
- Authors
- Banerjee, A., & Simons, J.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1981-02
- Volume
- 19
- Issue
- 2
- Pages
- 207-216
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2065607004
- Cited by
- 206
- References
- 0
- FWCI
- 4.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- Banerjee, A., & Simons, J. (1981). The coupled‐cluster method with a multiconfiguration reference state. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560190203
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