Projected unrestricted Hartree-Fock PUHF

For the UHF calculations the undectet implies = 5 (septet implies 3z = 3) and the electrons are assigned as suggested by the ROHF calculation. For the 5 = 0 case the electrons are assigned to be AF coupled. The Projected Unrestricted Hartree-Fock (PUHF) energies correspond to the fully projected UHF values with 3 = 5. A brief overview of the PUHF method is given below, a more detailed description can be found in Reference 4. 

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