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Studies in Configuration Interaction: The First-Row Diatomic Hydrides
Abstract
Molecular properties of the first-row diatomic hydrides, calculated with accurate configuration-interaction wave functions, are presented. Ground-state functions, constructed from approximate natural orbitals, were determined at the equilibrium internuclear separation for each molecule. The basis sets used, were capable of reproducing recently published self-consistent-field energies to within 0.003 hartrees. A minimum of 70% of the correlation energy and an error in the dipole moment of less than 3% were obtained in a systematic study of each molecule. To attain this accuracy, large numbers of singly and doubly excited configurations were used in the wave functions.
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Citations
Cited by
Individualized configuration selection in CI calculations with subsequent energy extrapolation
Buenker, R. J., & Peyerimhoff, S. D. (1974) · Theoretica Chimica Acta · doi:10.1007/bf02394557 · Cited by 1,249
Energy extrapolation in CI calculations
Buenker, R. J., & Peyerimhoff, S. D. (1975) · Theoretica Chimica Acta · doi:10.1007/bf00555301 · Cited by 1,008
Angeli, C., Cimiraglia, R., & Malrieu, J.-P. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)01303-3 · Cited by 934
In pursuit of the ab initio limit for conformational energy prototypes
Császár, A. G., Allen, W. D., & Schaefer, H. F. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476449 · Cited by 718
Ahlrichs, R., Lischka, H., Staemmler, V., & Kutzelnigg, W. (1975) · The Journal of Chemical Physics · doi:10.1063/1.430637 · Cited by 318
Metadata
- Authors
- Bender, C. F., & Davidson, E. R.
- Venue
- Physical Review
- Publisher
- American Physical Society (APS)
- Published
- 1969-07-05
- Volume
- 183
- Issue
- 1
- Pages
- 23-30
- ISSN
- 0031-899X (ISSN-L)
- OpenAlex
- W2035093537
- Cited by
- 412
- References
- 0
- FWCI
- 14.83
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bender, C. F., & Davidson, E. R. (1969). Studies in Configuration Interaction: The First-Row Diatomic Hydrides. Physical Review. https://doi.org/10.1103/physrev.183.23
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