Abstract
A mixed molecular orbital and valence bond (MOVB) method has been developed and applied to chemical reactions. In the MOVB method, a diabatic or valence bond (VB) state is defined with a block-localized wave function (BLW). 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 (EVB) approach for defining solvent reaction coordinate in the combined quantum mechanical and molecular mechanical (QM/MM) simulations employing explicit molecular orbital methods.
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