Hello everyone, I am currently performing XAS calculations for a periodic system and would like to conduct Natural Transition Orbital (NTO) analysis. My XAS calculations are performed using the &XAS_TDP section, employing the PBE functional with a 45% Hartree-Fock (HF) component, and the def2-TZVP basis set for the excited Fe atom. After completing the calculation, I successfully generated the molden file, cube files, spectrum file, and out file. However, when I attempted to perform NTO analysis using Multiwfn, the program reported an error after loading the out file, indicating that electronic excitation information was missing. I would like to ask for your advice: how should I configure the settings to ensure that the out file contains the necessary electronic excitation information? I have attached my inp and out files for reference. Thank you all for your responses! -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/92b9f492-926d-4705-9b5b-4a06c6fad15bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/92b9f492-926d-4705-9b5b-4a06c6fad15bn%40googlegroups.com</a>.