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Optimized density functionals from the extended G2 test set
Abstract
A recently suggested procedure for the systematic optimization of gradient-corrected exchange-correlation functionals [A. D. Becke, J. Chem. Phys. 107, 8554 (1997)] has been applied to the extended G2 test set [L. A. Curtiss et al., J. Chem. Phys. 106, 1063 (1997)], which consists of the standard heats of formation of 148 molecules. The limit of reproduction of the experimental data in this test set is found to be 1.78 kcal/mol mean absolute error, with a maximum of 8.89 kcal/mol error for the ozone molecule. This compares rather well with previous results for G2 theory itself (1.58 and 8.2 kcal/mol, respectively). We show that fair stability can be obtained by our optimization procedure.
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Cites
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
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Cited by
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Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Hofmann, M. (2009) · JBIC Journal of Biological Inorganic Chemistry · doi:10.1007/s00775-009-0545-1 · Cited by 35
Metadata
- Authors
- Schmider, H. L., & Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-06-15
- Volume
- 108
- Issue
- 23
- Pages
- 9624-9631
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2045239086
- Cited by
- 752
- References
- 1
- FWCI
- 8.59
- Type
- journal article
- Language
- en
- Open access
- closed
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