Kohn-Sham orbitals from density functional theory (DFT) are used with the complete active space (CASCI) method to recover non-dynamic correlation energy.  CASCI calculations with active spaces based on the HOMO and LUMO orbitals are used to derive an empirical term to account for non-dynamical correlation.  Inclusion of this empirical term improves the ability of DFT to describe multireference problems.

Recovering nondynamic electron correlation energy for DFT

247th National Meeting (2014)

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