Some reasons not to use spin projected density functional theory

Wittbrodt, Joanne M.; Schlegel, H. Bernhard
October 1996
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6574
Academic Journal
Spin unrestricted calculations using density functional theory can yield wave functions with spin contamination. In conventional post Hartree–Fock calculations (such as Mo\ller–Plesset perturbation theory), spin projection can ameliorate some of the problems caused by spin contamination. However, spin projection can seriously degrade the quality of potential energy surfaces calculated by density functional methods, just as spin projection can yield poor results for Hartree–Fock potential energy surfaces. © 1996 American Institute of Physics.


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