Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^2: absorption/emission MCSCF (again)

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


As always, Sanya's answers are extremely useful. Trick question:

>6. The absorption spectrum calculated at the ground-state geometry >(optimized by RHF, MP2, DFT or state-specific CASSCF) should >correspond to the experimental absorption spectrum. As for the >emission, according to Kasha rule, emission occurs from the lowest >excited state (with only few exceptions). So, to obtain an emission >spectrum, you should always optimize S1 state. It is useful to turn on >state tracking option in order to see, whether state flipping occurs >during the optimization.

What if oscillator strength (at least with TDDFT) for the first excited state is zero? Still one needs to optimize to that state?

thanks

Jonas


[ Previous ] [ Next ] [ Index ]           Wed Aug 24 '11 2:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 665 times