4.7 Article

Optimized effective potentials yielding Hartree-Fock energies and densities

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 14, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.2194546

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It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartree-Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local (multiplicative) exchange potentials that reproduce exactly the HF energy and density in any finite basis set for any number of electrons. For any finite basis set, no matter how large, there exist infinitely many such OEPs, which questions their suitability for practical applications. (c) 2006 American Institute of Physics.

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