Geometry Optimization for radicals
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12:06:31 PM PDT - Thu, Jun 18th 2015
NWChem requires a spin multiplicity statement, e.g.,
SCF ; DOUBLET ; ROHF ; END
More details here:
http://nwchemgit.github.io/index.php/Hartree-Fock_OR_Self-Consistent_Field_Theory
DFT and others also permit a multiplicity statement, so SCF isn't the only way to do it.
-drh