Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
The best dft method for TDDFT of C=O containing compounds
Dear Alex and Firefly users,
I computed UV/Vis spectra of C=O containing aromatic compounds by TDDFT (B3LYP1). But, I canít found agreement between experiment and TDDFT. In the experiment, usually, n-pi* transition of the C=O group observed in the longest wavelength region then pi-pi* transition. Besides, n-pi and pi-pi* transitions also observed pi-pi* transition caused by charge transfer from aromatic fragment to the C=O group.
Who can help me to choice the best DFT method for modeling UV/Vis?
Thanks in advance!
Sun Mar 30 '14 3:36pm
This message read 507 times