Optimized effective potentials yielding Hartree-Fock energies and densities

Viktor N Staroverov; Gustavo E Scuseria; Ernest R Davidson

doi:10.1063/1.2194546

Optimized effective potentials yielding Hartree-Fock energies and densities

J Chem Phys. 2006 Apr 14;124(14):141103. doi: 10.1063/1.2194546.

Authors

Viktor N Staroverov¹, Gustavo E Scuseria, Ernest R Davidson

Affiliation

¹ Department of Chemistry, Rice University, Houston, Texas 77005, USA.

PMID: 16626173
DOI: 10.1063/1.2194546

Abstract

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.