Geometry Optimization for radicals

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NWChem requires a spin multiplicity statement, e.g.,

SCF ; DOUBLET ; ROHF ; END
More details here:
http://www.nwchem-sw.org/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


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