[CP2K-user] [CP2K:21496] SCF Convergence Failure in Excited-State Calculations of MOF Materials

[xiaolin yu]

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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