[CP2K-user] [CP2K:21562] Re: Issue in TD-DFT, negative transitions and "intruder states"

[Frederick Stein]

Dear Raphael,
I have the following general suggestions:
- You employ PBE basis sets with a hybrid functional. This is usually not a 
good idea. There are suitable basis sets (GTH-HYB-qX with X being the 
number of valence electrons) in POTENTIAL_UZH.
- Please double-check whether the energies are converged if you increase 
CUTOFF and decrease EPS_DEFAULT. You can try this on the PBE level (with 
PBE pseudopotentials) to decrease the computational costs.
HTH,
Frederick

Raphaël Rullan schrieb am Freitag, 20. Juni 2025 um 10:44:29 UTC+2:

> 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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