Frozen density embedding calculations with the orbital-dependent localized Hartree-Fock Kohn-Sham potential

We extend the Kohn-Sham equations with constrained density (KSCED) to the use of orbital dependent functionals, namely the localized Hartree-Fock (LHF) functional, which is free from the Coulomb self-interaction error. We show that the LHF-KSCED approach yields an accurate description of the embedded density of weakly-bound systems. This performance is rationalized in terms of the reduced importance of the nonadditive kinetic embedding contributions in LHF-KSCED calculations. As a sample application of the LHF-KSCED method we study the ionization potential of solvated thymine. (C) 2011 Elsevier B.V. All rights reserved.