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Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
Abstract
A systematic procedure for refining gradient corrections in Kohn–Sham exchange-correlation functionals is presented. The procedure is based on least-squares fitting to accurate thermochemical data. In this first application of the method, we use the G2 test set of Pople and co-workers to generate what we believe to be an optimum GGA/exact-exchange density-functional theory (i.e., generalized gradient approximation with mixing of exactly computed exchange).
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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
Self-citation
Cited by
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Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
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
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-11-22
- Volume
- 107
- Issue
- 20
- Pages
- 8554-8560
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1981353016
- Cited by
- 1,943
- References
- 1
- FWCI
- 15.29
- Type
- journal article
- Language
- en
- Open access
- closed
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