[CP2K-user] excited state of Mn2+
wxia... at gmail.com
Sat Jan 5 21:06:43 UTC 2019
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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