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.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry