[CP2K-user] excited state of Mn2+

[Xiaoming Wang]

Hi Yingchun,

Thanks. Will the keyword BS fix the occupation during SCF calculations?

Best,
Xiaoming

On Sunday, January 6, 2019 at 9:31:24 PM UTC-5, Yingchun Zhang wrote:
>
> Never did excited state. Have a look at 
> https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html
>  
>
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