Excited state geometric optimization and maximum overlap method

[Yifei Shi]

Hi,

I'm trying to do an excited state geo opt, but it seems that CP2K doesn't 
do force evaluation with TDDFT, and the only viable way is to use the 
maximum overlap method.

However when I try to calculate the excited state energy with MOM for a 
naphthalene molecule it always goes back to the ground state. I have 
attached the input file. From TDDFT calculation the first excited singlet 
state is mostly MO 64 to 65, I tried different ways to reoccupy the alpha 
MOs, like taking out 64 putting in 65, taking out 63,64, putting in 65,66, 
but it eventually goes back to the ground state. This did not happen with a 
simple test on water molecule. I'm not sure what is the problem.

Thanks for any suggestions!

Best,
Yifei
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