Abstract
AbstractTo obtain stable states (SS) and transition states (TS) of chemical reaction system in condensed state at a finite temperature, the free energy gradient (FEG) method was proposed in 1998 as an optimization method on a multidimensional free energy surface (FES) . This is analogous to the method for the Born Oppenheimer potential energy surface (PES) considered by ab initio molecular orbital (MO) calculation , and utilizes the force and Hessian on the FES with respect to the coordinates of a solute molecule, which can be adiabatically calculated by molecular dynamics (MD) method . In this chapter, we reviewed the FEG methodology that is the method for estimating molecular properties based on the free energy (FE) landscape in condensed state and also discussed a future perspective for the improvement and the extension of the theoretical methods. We believe that a family of the FEG methodologies should become more efficient as one promising strategic setting and will play important roles to survey condensed state chemistry on the basis of recent supercomputing technology.KeywordsFree energy gradient (FEG) methodSolvent effectsQuantum mechanical/molecular mechanical (QM/MM) methodExploring equilibrium structures and reaction pathDual approach to vibrational frequency analysis (Dual VFA)
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