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A new gradient-corrected exchange functional
Open accessAbstract
A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke's B88 functional, it is much simpler and its potential in finite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12⋅5 and 8⋅5 mE h, respectively. In combination with the LYP correlation functional, it yields a density functional (G-LYP) that performs similarly to B-LYP on the standard G2 benchmark and we infer that the usefulness of a functional for molecular calculations does not depend critically on its asymptotic behaviour.
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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Cited by
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An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Hydrolysis Theory for Cisplatin and Its Analogues Based on Density Functional Studies
Zhang, Y., Guo, Z., & You, X.-Z. (2001) · Journal of the American Chemical Society · doi:10.1021/ja0023938 · Cited by 317
Metadata
- Authors
- GILL, P.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1996-10-10
- Volume
- 89
- Issue
- 2
- Pages
- 433-445
- ISSN
- 0026-8976 (ISSN-L)
- OpenAlex
- W2014287668
- Cited by
- 252
- References
- 1
- FWCI
- 5.28
- Type
- journal article
- Language
- en
- Open access
- bronze
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- GILL, P. (1996). A new gradient-corrected exchange functional. Molecular Physics. https://doi.org/10.1080/00268979609482484
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