What should be my exact procedure to get the singlet- triplet energy gap in TADF molecules?
Should I optimize the molecule in singlet state and perform TD DFT ( td(nstates=1,root=1) for S1 singlet first excited state and td=(triplets,ntsates=1,root=1) for T1 first excited excited triplet state and td=(triplets,nstates=2,root=2) for T2 ) ?
OR
Do I need to optimize the molecule separately in singlet and triplet state and the perform TD calculations?
Ajeet Singh You can simulate the fluorescence or phosphorescence spectra of your compound. In Orca software you have to perform a geometry optimization followed by an analytical frequency calculation, to obtain the Hessian for the ground state, then you perform a frequency calculation with td-dft block specified (with the keyword IRoot to obtain the geometry of the excited state). After you obtain the hessian for the ground and excited state, you can perform an excited-state dynamics analysis. If you are looking for the singlet-triplet transitions you are thinking about phosphorescence.
The calculation depends on your functional, so make sure you are using the best functional for your system.
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