Dear Xiaolin, <div><br /></div><div>Is this a quiz?</div><div>Shall we just blindly guess?</div><div>OK, I bet on wrong coordinates .</div><div>Regards</div><div>Marcella<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 23, 2025 at 4:05:00 PM UTC+2 yuxiao...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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></blockquote></div>
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