could you please help me if there any differences between run the TDDFT for a diradical ? and some paper mentioned as thermal excited triplet ? open-shell singlet (OS) ground state and thermally excited triplet (Tt) state calculated by DFT methods (UB3LYP/6-31G)? if you could a bit explant it as I would like to run similar job?
Good evening dear. I learnt many aspects of computational chemistry so, thank you for providing such a nice tutorial for DFT and all. I have little query regarding absorption and emission spectra. If I want to calculate absorption and emission spectra without doing geometry optimization, I mean keeping geometry fixed which I provide to the program. Is that possible?? And if yes, what should we do to do that?? I am waiting for your valuable replay. Thanks Sincerely, Shravan
Yes that may be possible you may try using an external molecular editor like avogadro and without performing geometry optimisation you may . But make sure you erase the keyword opt in your command line. It's just an approach. You may give a try if it works. It's fine. Thankyou.
hey mate, i am having the same problem regarding the emission spectra and optimization in excited state, if you have found the solution, i would like to hear ur reply , it would be of great help to me. Regards.
