Generalized relativistic small?core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications

A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing only inner core shells (with principal numbers $n\le 3$ two former elements 4$ latter one) are derived from solutions of reference atomic SCF problems with Dirac-Coulomb-Breit Hamiltonian which Lamb shift operator added. QED contributions valence excitation energies evaluated at level demonstrated exceed errors introduced by approximation itself an order magnitude. Pilot applications new calculations two-valence-electron systems using intermediate-Hamiltonian Fock space coupled cluster method reformulated here incomplete main spaces reported. Implications high-accuracy molecular excited state discussed.