[CP2K-user] [CP2K:19816] Spin contamination of excited states in open-shell system

[Jürg Hutter]

Hi

you could add this as a feature request at
https://github.com/cp2k/cp2k/issues

regards
JH

________________________________________
From: 'Jun Ye' via cp2k <cp2k at googlegroups.com>
Sent: Thursday, January 18, 2024 11:33 AM
To: cp2k
Subject: [CP2K:19773] Spin contamination of excited states in open-shell system

Dear CP2K community,

I want to use CP2K to perform excited state simulations of open-shell system. In order to determine which excited state can be used for subsequent analysis, I need to evaluate spin contamination by examining <S**2> for each excited state. Excited states with excessive spin contamination should not be analyzed.

However, CP2K currently seems to only be able to output the  <S**2> of ground state, but not the excited state, which results in the user being unable to determine which excited state is available in the open-shell system.

If it is convenient, can the CP2K development team consider adding the function of "outputting <S**2> of each excited state" in subsequent CP2K versions?

With much appreciation,

Jun Ye

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