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Hi Janson,</div>
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I believe this error message comes from the ADMM exchange correction functional, which does not have the second derivative (xc kernel) implemented in this version of CP2K. The simplest fix for this should be to add the "2ND_DERIV_ANALYTICAL .FALSE." keyword
to the XC section. This way, the second functional dericatives are calculated numerically. Performance should barely change.</div>
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Best,</div>
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Augustin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 'Janson Shi' via cp2k <cp2k@googlegroups.com><br>
<b>Sent:</b> Friday, February 24, 2023 10:23 AM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:18484] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE</font>
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<div>Dear sir,
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<div>Something is wrong when I run cp2k to calculate the TDDFT as shown in the picture, and the corresponding files have been attached. Please give me some instructions to solve this. Many thanks for the contributions to CP2K and your help all the way.</div>
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<div>Best regards,</div>
<div>Janson Shi<br>
<img alt="1677230258487.jpg" width="534px" height="244px" data-outlook-trace="F:1|T:1" src="cid:e8c1e8e9-9cf1-4fe7-8a6d-6f72a93743c4"></div>
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