Abstract
However, this function is not a spin eigenfunction and often the best orbitals, found by minimizing the total energy, are found to be RHF orbitals. To remedy these deficiencies of the UHF method, L6wdin [3] has suggested projecting the UHF function to give a spin eigenfunction of the desired multiplicity, the resulting function being known as the projected Hartree-Fock (PHF) function. Unfortunately, this method, which has been applied only to very small systems [4-8], becomes far too complex for larger systems due to the large numbers of Slater determinants involved in the PHF function. Another two-determinantal function has been suggested by Smeyers and Doreste-Suarez [8]. This function given by
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