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Local spins: An alternative treatment for single determinant wave functions
Authors:I Mayer  
Institution:

aChemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary

Abstract:The standard formula for the expectation value View the MathML source of the total spin operator for single determinant wave functions is transformed to a form in which it appears a physically reasonable sum of atomic and diatomic contributions. The result obtained is much similar to that of previous treatments of local spins, but is free from their difficulty: it does not assign any spins to the atoms in molecules treated by the closed shell RHF method.
Keywords:
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