[CP2K-user] [CP2K:19773] Spin contamination of excited states in open-shell system

['Jun Ye' via cp2k]

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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