<div>Hi,</div><div><br></div><div>CP2K does not implement second derivatives of the PBE_HOLE_T_C_LR functional. If you really need it, you may use numerical 2nd derivatives instead by setting 2ND_DERIV_ANALYTICAL to .FALSE. (see https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#list_2ND_DERIV_ANALYTICAL).</div><div><br></div><div>Best,</div><div>Frederick<br></div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">13545...@163.com schrieb am Dienstag, 28. Juni 2022 um 10:59:02 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thank you for your timely reply!<div><br></div><div>I thin the problem is the CP2K can not deal with truncates PBE_HOLE_T_C_LR in TDDFT calculation. It only worked when I removed the &PBE_HOLE_T_C_LR section.</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年11月3日星期三 UTC+8 17:48:39<jgh> 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">Hi
<br>
<br>the recent versions of CP2K have an improved TDDFT module.
<br>You want to have a look and check the regtest section for
<br>sample inputs.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a>
<br>Institut für Chemie                E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a> 
<br>Universität Zürich                  
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">cp...@googlegroups.com</a>>
<br>From: "李文珂" <<a rel="nofollow">13545...@163.com</a>>
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 11/03/2021 04:08AM
<br>Subject: [CP2K:16165] "derivative bigger than 2 not implemented" in TDDFT calculations
<br>
<br>Dear all, 
<br>
<br>I used CP2K 6.1 to conduct TDDFT calculations with truncated PBE0 functional based on ADMM method. 
<br>
<br>However,  I got an error "derivative bigger than 2 not implemented" . 
<br> * [ABORT]                                                                     *
<br> *  \___/                derivatives bigger than 2 not implemented             *
<br> *    |                                                                        *
<br> *  O/|                                                                        *
<br> * /| |                                                                        *
<br> * / \                                            xc/xc_xpbe_hole_t_c_lr.F:199 *
<br> *******************************************************************************
<br>
<br>I  tried the suggestion in other thread, adding the EXCH_CORRECTION_FUNC PBEX, it did not work neither.
<br>
<br>The inputfile is attached.
<br>
<br>Thank you!
<br>
<br>Best regards,
<br>
<br>Wenke  
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<br> 
<br>
<br>[attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></blockquote></div>

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