Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
نویسندگان
چکیده
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. © 2002 American Institute of Physics. @DOI: 10.1063/1.1430739#
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