Moving method

Did the PrHA work its way through the process systematically, or did it "jump around," overlooking important scenarios. Scenarios are harder to find if the PrHA does not move methodically from one part of the process to the next. 

Abstract A mixed molecular orbital and valence bond (MOVE) method has been developed and applied to chemical reactions. In the MOVE method, a diabatic or valence bond (VE) state is defined with a block-localized wave function (ELW). Consequently, the adiabatic state can be described by the superposition of a set of critical adiabatic states. Test cases indicate the method is a viable alternative to the empirical valence bond (EVE) approach for defining solvent reaction coordinate in the combined qnantum mechanical and molecnlar mechanical (QM/MM) simulations employing exphcit molecular orbital methods. 

This is certainly true for the minimal residual method (13)—(14) under conditions (34). Here yn is a solution of problem (13) and p is specified by formula (39). The fastest move method is useless in that case because the operator A is non-self-adjoint in such a setting. 

Y. Mo and J. Gao Ah initio QM/MM simulations with a molecular orbital-valence bond (MOVE) method Application to an Sjv2 reaction in water, J. Comp. Chem. 21, 1458-1469 (2000). 

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