Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

摘要

Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω- diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 21Ag state in these systems.