[CP2K-user] [CP2K:17806] Heme in the excited state

['Lukas Krieger' via cp2k]

Dear all, I have already asked about a QM calculation of an isolated heme 
group some weeks before but I am still struggeling how to model an excited 
state with multiplicity of 5. I'll submit my input, output and coordinate 
file so that you can understand the errors. I submitted the coordinate file 
in .pdb and .xyz in case that you would like to open the structure in 
PYMOL/VMD.  One comment: For the charge of -1, I am not sure at all! I'd 
tend to take 0 as charge as there are one Fe2+ and 2 COO- inside the 
molecule. I tried to change the charge as I thought that mybe the number of 
electrons is the reason why CP2K "hates" this S=2 for the heme group but 
this couldn't solve the issue neither. Maybe someone also knows a bit more 
on organic complexes with a transition metal core. As I am a physics 
student I am unfortunately not so familiar with coordination chemistry...

Many thanks for your help

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