Dear Anna,<div><br /></div><div>I have found your tutorial on the CP2K homepage: <a href="https://manual.cp2k.org/trunk/methods/sampling/newton-x.html">Surface Hopping with NEWTON-X — CP2K documentation</a>. However, the part of non-adiabatic dynamics has been lacking, and from the newton-x 2.6b1 (the latest version of newton-x) I could not find the script run_cioverlap_cp2k.pl, which has been invoked by the script run-cp2k.pl, could you please help address this issue.</div><div><br /></div><div>Best Regards，</div><div>Panwang Zhou</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 17, 2023 at 12:23:34 PM UTC+8 Anna Hehn 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;"><div dir="ltr">Dear Zac Smith,<div><br></div><div>thank you for your interest in using the CP2K-NEWTONX interface! I will set up a tutorial on how to use the interface and put it on the CP2K homepage.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mi., 16. Aug. 2023 um 20:20 Uhr schrieb Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear all, <br><div>It is possible to run adiabatic molecular dynamics using CP2K. But for high energy levels, very dense excited states, internal transitions must be considered. So CP2K combined with Newton-X to run non-adiabatic dynamics is a good way to calculate excited state dynamics of TDDFT. Do you know the instructions on how to use CP2K combined with Newton-X?<br></div>

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