Dear all,<div>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). </div><div><br /></div><div><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> *******************************************************************************</span></p>
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<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> * / \ xc/xc_rho_set_types.F:315 *</span></p>
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font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 11 xc_calc_2nd_deriv_analytical</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 10 tddfpt_apply_xc_analytic</span></p><p style="margin: 0px; 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</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 CP2K</span></p>
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</div><div><div>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.</div><div><br /></div><div>Thank you for your help.</div><div>Best regards, </div><div>Raphael Rullan</div></div>
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