[CP2K-user] [CP2K:21499] Re: SCF Convergence Failure in Excited-State Calculations of MOF Materials

[Marcella Iannuzzi]

Dear Xiaolin, 

Is this a quiz?
Shall we just blindly guess?
OK, I bet on wrong coordinates .
Regards
Marcella

On Friday, May 23, 2025 at 4:05:00 PM UTC+2 yuxiao... at gmail.com wrote:

> Dear CP2K developers and users,
>
>   When performing TD-DFT calculations of singlet and triplet excited 
> states for MOF materials using CP2K 2025.01 on a server (basis set: 
> DZVP-MOLOPT-SR-GTH, functional: PBE), the SCF procedure fails to converge.  
>
>   As this is our first time learning and using CP2K, the issue might be 
> quite basic. We would greatly appreciate any guidance or suggestions from 
> the community.
>
>        Thanks!
> Best,
> Xiaolin
>

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