DOI: 10.1063/1.470829 ISSN:
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
Axel D. Becke- Physical and Theoretical Chemistry
- General Physics and Astronomy
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange functionals and exact-exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co-workers.