I am trying to run CartHess2FC for a metal site, using the output of a computation with GAMESS that went apparently smoothly.

Normally I have no trouble with it, but I have always used CartHess2FC for organic compounds.

Here is what I get:

Traceback (most recent call last):

File "/mnt/.../CartHess2FC.py", line 453, in

get_all_fc_with_sem(mol, atids, options.hessf, options.softv,

File "/mnt/.../CartHess2FC.py", line 231, in get_all_fc_with_sem

blist = get_blist(mol, atids)

File "/mnt/.../lib/python3.8/site-packages/pymsmt/mol/getlist.py", line 256, in get_blist

radiusi = CoRadiiDict[ati]

KeyError: 'M'

Thanks in advance