TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: Ian K on August 17, 2010, 10:21:44 PM
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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.