[CP2K-user] [CP2K:21529] Re: XAS Calculation and NTO Analysis

[Tian Lu]

As far as I know, the &XAS_TDP module is unable to print configurational 
coefficient information to output file like &TDDFPT. You aim cannot be 
achieved without modifying the CP2K source code.

On Tuesday, June 10, 2025 at 2:55:43 PM UTC+8 qing zhou wrote:

> 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 cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/3345c8a0-90db-4816-bac3-c2821bbe0713n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250610/29bdb06a/attachment.htm>