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An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
Abstract
We explore a hybrid methodology in which the Hartree-Fock energy and density are combined with the nonlocal exchange functional of Becke (1988) and the nonlocal correlation functional of Lee, Yang and Parr (1988) to yield an estimate of the Schrödinger total energy. The resulting mean absolute deviation from a large number of experimental atomization energies, ionization potentials, electron affinities, and proton affinities is 3.86 kcal/mol. Performance comparisons are made with the recently developed G2 theory and nonconventional interpretations of the density functionals are discussed. © 1992 John Wiley & Sons, Inc.
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Citations
Cited by
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
The performance of a family of density functional methods
Johnson, B. G., Gill, P. M. W., & Pople, J. A. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464906 · Cited by 1,924
Self-citationMeta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
Perdew, J. P., Tao, J., Staroverov, V. N., & Scuseria, G. E. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1665298 · Cited by 567
Metadata
- Authors
- Gill, P. M. W., Johnson, B. G., Pople, J. A., & Frisch, M. J.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1992-03-14
- Volume
- 44
- Issue
- S26
- Pages
- 319-331
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2149798520
- Cited by
- 215
- References
- 0
- FWCI
- 8.51
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gill, P. M. W., Johnson, B. G., Pople, J. A., & Frisch, M. J. (1992). An investigation of the performance of a hybrid of Hartree-Fock and density functional theory. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560440828
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