[CP2K-user] [CP2K:17677] Dealing with Fe2+ in cp2k

'Lukas Krieger' via cp2k cp2k at googlegroups.com
Wed Sep 14 13:19:58 UTC 2022

Dear all, I am a master student in physics and completely new to cp2k. I 
would like to perform an electronic structure calculation of heme in a 
quintuplet state (S=2). I then get the error "LSD: try to use a different 
multiplicity" and I assume that it is due to the fact that cp2k treats the 
Fe2+-ion in the centre of the heme group as a uncharged Fe-atom. Does 
someone know how to adjust the charge for the iron-ion and in worst case 
also the (partial) charges of the C, H, N and O-atoms inside the molecule 
so that cp2k takes the correct number of electrons?

Thanks in advance,


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