PC GAMESS/Firefly-related discussion club
Re^2: Geometry optimization for lowest-excited- singlet sates by DFT
sanya
sanya@photonics.ru
It's not quite true. For absorption, S1 geometry is exactly the same as S0 due to Franck--Condon principle. But not for luminescence. After excitation (S0->S1 or S0->Sn), the molecule relaxes to the lowest vibrational level of S1 (possibly, from Sn) simultaneously with the structural relaxation. That is, you have to optimize the geometry of S1. Unfortunately, you can do this only by CIS in PCGAMESS or try to use other programs.
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Sun Nov 9 '08 9:18pm
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