Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
- 22 November 1997
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 107 (20), 8554-8560
- https://doi.org/10.1063/1.475007
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).Keywords
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