Advanced multiconfiguration methods for complex atoms: I. Energies and wave functions

Abstract

Multiconfiguration wave function expansions combined with configuration interaction methods
\nare a method of choice for complex atoms where atomic state functions are expanded in a basis
\nof configuration state functions. Combined with a variational method such as the
\nmulticonfiguration Hartree–Fock (MCHF) or multiconfiguration Dirac–Hartree–Fock
\n(MCDHF), the associated set of radial functions can be optimized for the levels of interest. The
\npresent review updates the variational MCHF theory to include MCDHF, describes the
\nmultireference single and double process for generating expansions and the systematic procedure
\nof a computational scheme for monitoring convergence. It focuses on the calculations of energies
\nand wave functions from which other atomic properties can be predicted such as transition rates,
\nhyperfine structures and isotope shifts, for example.