Journal of Chemical Physics, Vol.116, No.4, 1250-1258, 2002
Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
Control of near-degeneracy effects and dynamical correlation in atoms and molecules is within sight, thanks to an economical method that mixes configuration interaction (CI) and density functional theory (DFT). The influence of the size of the configuration-space has been studied for light systems including elements of the first and second period of the Periodic Table. 0 2002 American Institute of Physics.