DOI: 10.1063/1.475007 ISSN:
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
Axel D. Becke- Physical and Theoretical Chemistry
- General Physics and Astronomy
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).