Recently, i have been tried to calculated TD-DFT calculation of very big size molecules with dmol3 program.

I read a kind of maunal of TD-DFT calculation on web site. But there is something that i can't understand.

Here, i'm gonna ask two questions to community members.

First, the TD-DFT result is not reliable if the ovelap value is below 0.3----> why?? Could you someone explain the reason?

Second, the overlap values of my calculations are all 0.0 ----> how can i get reasonable  TDDFT results?? ( the detailed setup of calcualtion are coarse with DNP)

I'll expect many comments of this problem.

Sincerely

Sunwoo Kang