[CP2K-user] excited state of Mn2+

Vladimir Rybkin rybk... at gmail.com
Mon Jan 7 10:38:14 UTC 2019

Dear Xiaoming,

one may try an approximate method for the excited states - MOM.



суббота, 5 января 2019 г., 22:06:44 UTC+1 пользователь Xiaoming Wang 
> Dear All,
> I'd like to study the first excited state of Mn2+ approximately using DFT. 
> Since the ground state electron configuration is 3d5, I'd like to push one 
> electron to the 4s state with same spin as the occupied 3d state. However, 
> the normal MULTIPLICITY keyword seems not work in this case, since the 
> excited state would have same MULTIPLICITY as ground state. Is there a way 
> around for this in CP2K?
> Best,
> Xiaoming 
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