[DFTB-Plus-User] first excitation enegy
toufik esssakhri
tousak at hotmail.fr
Mon Mar 16 14:42:11 CET 2020
Dear all,
I am doing TDDFTB calculatios for a system with band gap energy of 7 eV. But I found the first excitation enegy at 10.7 eV.
What can be the origin of this difference?
Thank you
Sincerely
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