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Assessment of a Coulomb-attenuated exchange–correlation energy functional
Open accessAbstract
The recently proposed CAM-B3LYP exchange-correlation energy functional, based on a partitioning of the r operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties. Rydberg and charge transfer excitation energies and static electronic polarisabilities are notably improved over the standard B3LYP functional; classical reaction barriers also improve. Ionisation potentials, bond lengths, NMR shielding constants and indirect spin-spin coupling constants are comparable with the two functionals. CAM-B3LYP atomisation energies and diatomic harmonic vibrational wavenumbers are less accurate than those of B3LYP. Future research directions are outlined.
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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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp066479k · Cited by 1,316
Vydrov, O. A., Heyd, J., Krukau, A. V., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2244560 · Cited by 989
Stein, T., Kronik, L., & Baer, R. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8087482 · Cited by 870
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Stein, T., Eisenberg, H., Kronik, L., & Baer, R. (2010) · Physical Review Letters · doi:10.1103/physrevlett.105.266802 · Cited by 469
Metadata
- Authors
- Peach, M. J. G., Helgaker, T., Sałek, P., Keal, T. W., Lutnæs, O. B., Tozer, D. J., & Handy, N. C.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2006
- Volume
- 8
- Issue
- 5
- Pages
- 558-562
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2129919603
- Cited by
- 479
- References
- 2
- FWCI
- 13.32
- Type
- journal article
- Language
- en
- Open access
- green
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- Peach, M. J. G., Helgaker, T., Sałek, P., Keal, T. W., Lutnæs, O. B., Tozer, D. J., & Handy, N. C. (2006). Assessment of a Coulomb-attenuated exchange–correlation energy functional. Phys. Chem. Chem. Phys. https://doi.org/10.1039/b511865d
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