Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.


Under the usual assumption of noninteracting v-representability, density-functional theory (DFT) together with time-dependent DFT (TDDFT) provide a formally exact single-reference method suitable for the theoretical description of the electronic excited-states of large molecules, and hence for the description of excited-state potential energy surfaces… (More)
DOI: 10.1039/c0cp00273a