<div>Dear <span>Jürg,</span></div><div><span><br /></span></div><div><span>Thank you for your swift reply! The LIBXC variant indeed works.</span></div><div><span><br /></span></div><div><span>Best,</span></div><div><span>Tjeerd</span></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 6 November 2025 at 14:14:53 UTC+1 Jürg Hutter 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;">Hi
<br>
<br>please try
<br>
<br>EXCH_CORRECTION_FUNC BECKE88X_LIBXC
<br>
<br>Analytic 2nd derivatives are not implemented for (most) CP2K internal
<br>functionals. Using LIBXC helps in those cases.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of T deJ <<a href data-email-masked rel="nofollow">t.f....@gmail.com</a>>
<br>Sent: Thursday, November 6, 2025 1:01 PM
<br>To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>
<br>Subject: [CP2K:21951] Crash for TDDFT with RKS_TRIPLETS and ADMM
<br>
<br>Dear CP2K developers,
<br>
<br>Recently we have run into an bug where the TDDFPT subroutine crashes for RKS_TRIPLETS: to calculate triplet excited states from a closed shell singlet ground state. This occurs when you run hybrid functionals with ADMM.
<br>The error occurs in the application of the second functional derivative (see attached error file). It looks like the code thinks that the system is unrestricted (LSD), as the alpha and beta rho are allocated.
<br>
<br>It's likely a relatively recent bug, as we have done these type of calculations before.
<br>
<br>Best regards,
<br>Tjeerd de Jong
<br>
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<br></blockquote></div>
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