Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
Authors:
- 22 January 2002
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 116 (4) , 1250-1258
Abstract
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.Keywords
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