Please just be generally aware that post-Krypton is not a region of the periodic table that has gotten much exercise with Psi4. And we seem to be less reliable than usual at correctly guessing occupancies when ECPs are involved, so please check up on those. (Not that you probably need such a warning if you’re accustomed to actinides )
Bad luck that the standard set ends at Cm! Annoyingly, I don’t see an easy
workaround short of changing the header file as @loriab suggests. In the
‘old days’, we would simply make sure the coordinates we wanted were
provided in a file, but with the process id file suffixes, this doesn’t
work anymore. In the ‘new days’, we should be able to simply provide the
coordinate set in the input, which would be easy with the new python
optimizer but not in the old one.