Gaunt and Breit Two-electron contributions to Mean-field Transformations and Fine Structure Splitting
This paper presents a Kramers unrestricted CCSD framework within a molecular mean-field exact-two component (X2C) approach using a four-component Dirac-Hartree-Fock reference to investigate the significant impact of two-electron Gaunt and Breit integrals on relativistic mean-fields and fine structure splitting in heavy alkali elements, revealing growing discrepancies in non-exact transformations and the non-trivial role of the Breit gauge term as atomic number increases.