From: Noel O'B. <bao...@gm...> - 2007-08-30 07:02:55
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According to the OB API, OBMol.SetTotalMultiplicity() works as follows: "Set the total spin multiplicity of this molecule to spin (i.e., 0 = singlet (default), 1 = doublet, 2 = triplet, etc.)" But shouldn't a singlet have a multiplicity of 1, triplet have multiplicity of 3. See for example: http://qcl.theochem.tu-muenchen.de/qcl/help/multiplicity_e.html Is this just an error in the docs? Noel |