ELECTRON CORRELATION CONTRIBUTIONS TO ONE-ELECTRON PROPERTIES FROM FUNCTIONALS OF THE HARTREE-FOCK ELECTRON-DENSITY

Equations for the electron correlation contributions to one-electron p roperties calculated with correlation energy functionals of the Hartre e-Fock density are derived. For any functional that is of an explicitl y algebraic form, these contributions are limited to the occupied-virt ual block of the one-electron density matrix. This deficiency results in very poor values of one-electron properties, as demonstrated by num erical examples. Implications of these observations to the future of t he density functional theory (DFT)-based electronic structure methods are discussed.