<p><span lang="EN-US">Dear CP2K community,</span></p>

<p><span lang="EN-US">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.</span></p>

<p><span lang="EN-US">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.</span></p>

<p><span lang="EN-US">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?</span></p>

<p><span lang="EN-US">With much appreciation,</span></p>

<p><span lang="EN-US">Jun Ye</span></p>

<p></p>

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