[CP2K-user] [CP2K:21973] Crash for TDDFT with RKS_TRIPLETS and ADMM

[T deJ]

Dear  Jürg,

Thank you for your swift reply! The LIBXC variant indeed works.

Best,
Tjeerd

On Thursday, 6 November 2025 at 14:14:53 UTC+1 Jürg Hutter wrote:

> Hi
>
> please try
>
> EXCH_CORRECTION_FUNC BECKE88X_LIBXC
>
> Analytic 2nd derivatives are not implemented for (most) CP2K internal
> functionals. Using LIBXC helps in those cases.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of T deJ <
> t.f.... at gmail.com>
> Sent: Thursday, November 6, 2025 1:01 PM
> To: cp... at googlegroups.com
> Subject: [CP2K:21951] Crash for TDDFT with RKS_TRIPLETS and ADMM
>
> Dear CP2K developers,
>
> 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.
> 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.
>
> It's likely a relatively recent bug, as we have done these type of 
> calculations before.
>
> Best regards,
> Tjeerd de Jong
>
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