[CP2K-user] [CP2K:21561] Issue in TD-DFT, negative transitions and "intruder states"

[Raphaël Rullan]

Dear CP2K users, 
I would like to raise again an issue I am encountering when performing 
TD-DFT computations using range-separated hybrids. At some point in the 
calculation in the TD-DFT part, some negative transitions appear from 
nowhere (see outfile). It seems to be really-system dependent and also 
depends on the truncation radius. I observed it when using wB97-xD and 
CAM-B3LYP.
I tried different version of CP2K: 2024.2, 2025.1  (compiled with the 
toolchain) and I see the problem with both of them.
Do you have any idea where it comes from?
Thank you for your help!
Raphael Rullan

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