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Re^2: How to calculate T1-S0 energy for phosphorescence emission
Thank you for your detailed comment.
>Finally, DFT, even with hybrid functionals, frequently underestimates
>the excitation energies (either triplet or singlet).
I see. This is a matter that I first know.
>Within DFT, your E(B) is underestimated, while E(A) and E(C) seem to
>be better due to compensation of errors.
This is a very helpful comment. Many Thanks!
Tue Feb 9 '10 4:52pm
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