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Configuration interaction in orbital theories
Abstract
A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function calculations. Solutions of the Hartree-Fock equations for a single Slater determinant or approximate Hartree-Fock solutions obtained by Roothaan’s iterative procedure have special properties which are used to simplify the matrix of the many-particle Hamiltonian. A restricted self-consistent field method is proposed for treating states of low symmetry. This method avoids the off-diagonal Lagrange multipliers encountered in previous methods and is adapted to configuration interaction calculations.
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Cited by
Convergence of an improved CIPSI algorithm
Evangelisti, S., Daudey, J.-P., & Malrieu, J.-P. (1983) · Chemical Physics · doi:10.1016/0301-0104(83)85011-3 · Cited by 438
Van Lenthe, J. H., Duijneveldt‐Van Devan Rijdt, J. G. C. M., & Van Duijneveldt, F. B. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch9 · Cited by 314
New perspectives in multireference perturbation theory: the n-electron valence state approach
Angeli, C., Pastore, M., & Cimiraglia, R. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-006-0207-0 · Cited by 281
Kutzelnigg, W. (1977) · Methods of Electronic Structure Theory · doi:10.1007/978-1-4757-0887-5_5 · Cited by 120
The history and evolution of configuration interaction
SHAVITT, I. (1998) · Molecular Physics · doi:10.1080/002689798168303 · Cited by 146
Metadata
- Authors
- Nesbet, R. K.
- Venue
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
- Publisher
- The Royal Society
- Published
- 1955-06-21
- Volume
- 230
- Issue
- 1182
- Pages
- 312-321
- ISSN
- 0080-4630 (ISSN-L)
- 2053-9169
- OpenAlex
- W2047595481
- Cited by
- 602
- References
- 0
- FWCI
- 6.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Nesbet, R. K. (1955). Configuration interaction in orbital theories. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences. https://doi.org/10.1098/rspa.1955.0134
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