MCSCF

The Multiconfigurational Self-Consistent Field (MCSCF) method is a powerful approach to describe atomic and molecular systems. In previous papers, we show that surprisingly good quantitative results are presented to core excited states when using the IS-MCSCF procedure.

The problem of core-hole localization has been broadly debated. We present an alternative approach, analyzing the effects of using the localized and delocalized core orbitals basis using multiconfigurational wavefunctions.