Journal of Chemical Physics, Vol.103, No.15, 6576-6580, 1995
Study of the Importance of Relativistic, Correlation, and Relaxation Effects on Ionization-Energy of Atoms by a Relativistic and Correlated Local-Density Method
The effect of relativistic corrections correlation, and relaxation on the ionization energy of inner and outer orbitals of light and heavy atoms has been studied using the "fully" correlated relativistic local density method-called the RC Xi method. The validity of Koopmans’ theorem is also discussed in this paper.
Keywords:BINDING-ENERGIES