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2021å¹´11月3日星期三 UTC+8 17:48:39<jgh> 写é“:<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
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<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>
<br>Universität Zürich
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<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>[attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH]
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