Preferred Label : spin contamination;
IUPAC definition : In unrestricted Hartree–Fock method, the wavefunctions obtained are eigenfunctions
of the Hamiltonian and the spin projection S z operators, but not eigenfunctions of
the S 2 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 S 2 operator are given as a measure of the spin contamination.;
Origin ID : ST07103;
See also
In unrestricted Hartree–Fock method, the wavefunctions obtained are eigenfunctions
of the Hamiltonian and the spin projection S z operators, but not eigenfunctions of
the S 2 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 S 2 operator are given as a measure of the spin contamination.
