<div>Dear Anna,</div><div><br></div> Thank you very much for you reply! I run the example for the CP2K and get the opt-pos-1.xyz file. I want to know if the
opt-pos-1.xyz is the excited-state structure?<div>the inp file、out file and xyz file have been attatced.</div><div><br></div><div>best regards,</div><div><br></div><div>Yan<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月25日星期四 UTC+8 19:05:15<hehn...@gmail.com> 写道：<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 Yan,<div><br></div><div>you should add the EXCITED_STATES section in the DFT section, specifying the state to be optimized, and in the PROPERTIES section you can define the kernel to be used. I would recommend to use an ADMM-approximated hybrid functional kernel for high accuracy. </div><div>For more details have a look at the tutorial on the CP2K website, <a href="https://www.cp2k.org/howto:tddft" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/howto:tddft&source=gmail&ust=1661659425799000&usg=AOvVaw02ZCy5MKL_87cDoyYJZ81y">https://www.cp2k.org/howto:tddft</a>. Also you can find further exemplary input files of corresponding publications on the Materials Cloud platform, <a href="https://archive.materialscloud.org/record/2022.81" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://archive.materialscloud.org/record/2022.81&source=gmail&ust=1661659425799000&usg=AOvVaw1E_XQ9iWLL3tNONX8l1e96">https://archive.materialscloud.org/record/2022.81</a>.</div><div><br></div><div>Let me know in case of further questions,</div><div><br></div><div>best 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 Do., 25. Aug. 2022 um 11:46 Uhr schrieb yan huang <<a href="" data-email-masked="" rel="nofollow">huangti...@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,<div><br></div><div>Now I want to get the first excited state structure, should I add the following lines in cp2k 9.1?</div><div><br></div><div> &EXCITED_STATES<br> STATE 1<br> XC_KERNEL_METHOD BEST_AVAILABLE<br> &END EXCITED_STATES<br></div><div><br></div><div>Thanks & regards</div><div>Best,</div><div>Yan</div>
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