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Schmidt J.R, Shenvi N, Tully JC.  2008.  Controlling spin contamination using constrained density functional theory. The Journal of Chemical Physics. 129:114110-9.
Zwickl J, Shenvi N, Schmidt J.R, Tully JC.  2008.  Transition State Barriers in Multidimensional Marcus Theory. Journal of Physical Chemistry A. 112:10570-10579.