Singles-only response methods (CIS/TDHF/TDDFT) produce qualitatively wrong excited-state surfaces beyond the Coulson-Fischer point because the physical triplet becomes a double excitation from the spin-polarized reference.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2019 1verdicts
ACCEPT 1representative citing papers
citing papers explorer
-
Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Singles-only response methods (CIS/TDHF/TDDFT) produce qualitatively wrong excited-state surfaces beyond the Coulson-Fischer point because the physical triplet becomes a double excitation from the spin-polarized reference.