[CP2K-user] excited state of Mn2+

[Marcella Iannuzzi]

Hi Xiaoming,

no, it works only as initial guess.
Regards
Marcella

On Monday, January 7, 2019 at 5:48:07 AM UTC+1, Xiaoming Wang wrote:
>
> 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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