spin contamination

In unrestricted Hartree–Fock method, the wavefunctions obtained are eigenfunctions of the Hamiltonian and the spin projection operators, but not eigenfunctions of the operator. As a result, the wavefunctions of the doublet systems are spin-contaminated to some extent by admixtures of quartet, sextet, and higher spin states. The eigenvalues of the operator are given as a measure of the spin contamination.