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An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods
Abstract
A method for obtaining coupled cluster expansions with double substitutions (CCD) utilizing the electron pair operator approach of self-consistent electron pair (SCEP) theory is presented. A fairly simple operator is developed in this method and its calculation increases the expense over a typical variational configuration expansion only moderately. With this method, large basis set calculations have been performed on the weakly interacting dimers He2, Be2, and Mg2. Comparison calculations have been performed with various types of coupled electron pair approximations (CEPA), which may be viewed as approximations to coupled cluster theory, and with modification of the internal orbitals in the CCD treatment.
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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
Hampel, C., Peterson, K. A., & Werner, H.-J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)86093-w · Cited by 1,643
The Configuration Interaction Method: Advances in Highly Correlated Approaches
David Sherrill, C., & Schaefer, H. F. (1999) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60532-8 · Cited by 447
Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory
Barnes, E. C., Petersson, G. A., Montgomery, J. A., Frisch, M. J., & Martin, J. M. L. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900260g · Cited by 274
Metadata
- Authors
- Chiles, R. A., & Dykstra, C. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1981-04-15
- Volume
- 74
- Issue
- 8
- Pages
- 4544-4556
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1996322068
- Cited by
- 336
- References
- 0
- FWCI
- 12.91
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods. https://app.cochat.ai/papers/10.1063/1.441643
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- Chiles, R. A., & Dykstra, C. E. (1981). An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods. The Journal of Chemical Physics. https://doi.org/10.1063/1.441643
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