[CP2K-user] [CP2K:21527] XAS Calculation and NTO Analysis

[qing zhou]

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!

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