In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable. In particular, they are not eigenfunctions of the total spin-squared operator, Ŝ2, but can formally be expanded in terms of pure spin states of higher multiplicities (the contaminants).
Read more about Spin Contamination: Open-shell Wave Functions, Contamination, Elimination, Density Functional Theory (DFT)
Famous quotes containing the word spin:
“Words can have no single fixed meaning. Like wayward electrons, they can spin away from their initial orbit and enter a wider magnetic field. No one owns them or has a proprietary right to dictate how they will be used.”
—David Lehman (b. 1948)