Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

Axel D. Becke

• Department of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L 3N6

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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http://sci-hub.hk/http://aip.scitation.org/doi/abs/10.1063/1.475007