Is there a way to set the number of unpaired electrons in a fragment with define? Or is the proper way to alter these to run jobbsse -setup and then edit the define_input files?
Thanks for any help on this.
ETA: Upon further/better reading of the manual, the correct way appears to be to manually re-run define after jobbsse -setup for any fragments that you want to have anything other than default occupation (and/or symmetry). Sorry for bothering.
