Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism

Abstract

Vertical excitations calculated for the , , RuO4, CrF6, FeCp2, RuCp2 and CpNiNO species are compared to experimental spectra. The results obtained from the time-dependent density-functional theory−response theory (TD-DFRT) method are compared to both previously reported ΔSCF calculations and experiment. The results show that, in general, excited states of metal oxide and metallocene compounds are well described by TD-DFRT. However, serious difficulties are met with the CrF6 system.