[CP2K-user] [CP2K:20129] Issue with SOC calculations (more generally multiplicity) using the wB97XD functional

[Raphaël Rullan]

Dear all,
I am trying to do SOC calculations with TDDFT using the wB97XD functional 
and I observed an error. This is an error I already observed when I tried 
to run TDDFT with wB97XD onto a system with a multiplicity of 3 (and a 
charge of 0).   

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 *  \___/                             CPASSERT failed                      
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xc/xc_rho_set_types.F:315 *

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           11 xc_calc_2nd_deriv_analytical

           10 tddfpt_apply_xc_analytic

            9 fhxc_kernel

            8 tddfpt_compute_Aop_evects

            7 tddfpt_davidson_solver

            6 tddfpt_energies

            5 tddfpt_soc_energies

            4 tddfpt

            3 qs_energies_properties

            2 qs_energies

            1 CP2K


We think that it may be an issue with how the MIX_CL_TRUNC potential is 
treated for triplets as it is not an error we observed when using PBE0. 
 Maybe we are not setting the functional right. The input file can be found 
below (TDDFT_wB97XD.inp). We tried two different versions of CP2K, 2023.2 
and 2024.2, and they gave the same error. I used the GTH_POTENTIALS_SOC 
with the MOLOPT Basis. We have the same error with CAM-B3LYP.

Thank you for your help.
Best regards, 
Raphael Rullan

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