Abstract
Roothaan-Hartree-Fock self-consistent-field (SCF) kinetic energies are compared with kinetic energies obtained from various functionals applied to the SCF electron densities for a set of 77 molecules. The best functionals are much better than the second-order gradient expansion but need further improvement by an order of magnitude before they can be considered reliable for practical applications to atoms and molecules. Some suggestions are made as to how such functionals might be found.
- Received 27 February 1992
DOI:https://doi.org/10.1103/PhysRevA.46.6920
©1992 American Physical Society
