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Variational configuration interaction methods and comparison with perturbation theory
Abstract
A configuration interaction (Cl) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described. This has the feature that Møller-Plesset perturbation results to second and third order are obtained in the first Cl iterative cycle. The procedure also avoids the necessity of a full two-electron integral transformation. A simple expression for correcting the final Cl energy for lack of size consistency is proposed. Finally, calculations on a series of small molecules are presented to compare these Cl methods with perturbation theory.
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Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Limas, N. G., & Manz, T. A. (2016) · RSC Advances · doi:10.1039/c6ra05507a · Cited by 558
Gleiter, R., Haberhauer, G., Werz, D. B., Rominger, F., & Bleiholder, C. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00449 · Cited by 348
Metadata
- Authors
- Pople, J. A., Seeger, R., & Krishnan, R.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2009-06-18
- Volume
- 12
- Issue
- S11
- Pages
- 149-163
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W1983819731
- Cited by
- 222
- References
- 0
- FWCI
- 3.16
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pople, J. A., Seeger, R., & Krishnan, R. (2009). Variational configuration interaction methods and comparison with perturbation theory. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560120820
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