Dear CP2K developers and users,<br /><div><font style="vertical-align: inherit;"><font style="vertical-align: inherit;"><br /></font></font></div><div><font style="vertical-align: inherit;"><font style="vertical-align: inherit;"> 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. </font></font></div><div><font style="vertical-align: inherit;"><font style="vertical-align: inherit;"><div><div dir="auto"><div><div><p> 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.</p><p> Thanks!</p><div>Best,</div><div>Xiaolin</div></div></div></div></div><div><div><div><div><div><div></div></div></div></div></div></div></font></font></div>
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