CI on DFT molecular orbitals gives multi-reference-CI-level excitation energies for molecules with strong dynamic but weak static correlation, but fails for strongly multireference core states as in N2.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
CI on DFT molecular orbitals gives multi-reference-CI-level excitation energies for molecules with strong dynamic but weak static correlation, but fails for strongly multireference core states as in N2.