[CP2K-user] excited state of Mn2+

Xiaoming Wang wxia... at gmail.com
Sat Jan 5 21:06:43 UTC 2019

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?

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