19 September 2020 3 7K Report

Good day everyone.

I am new to computational chemistry and would like to integrate some part of it in my fluorescence study. I would like to investigate the theoretical fluorescence spectra using TDDFT method in ethanol.

Firstly, I optimized my molecule of interest at the ground state with this command

# opt b3lyp/6-311++g(d,p) geom=connectivity

Then from the output file of above (the optimized version of the molecule), I calculated the energy via TDDFT formalism to determine the absorption spectra. IEFPCM model would be the default version of molecule solvation. Correct me if I am wrong.

# td b3lyp/6-311++g(d,p) scrf=(iefpcm,solvent=ethanol) geom=connectivity

Subsequently, how do I get the fluorescence wavelength/spectra/ data ? Do I rerun from a new optimized version of the molecule since mine was the optimized ground state geometry (S0) ?

Look forward to an in-depth explanation.

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