CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, METHOD, AND PROGRAM

摘要

[OBJECT] A chemical reaction transition state search system, method, and program are provided in which a target TS can be completely obtained even if the molecular structure of a reaction product to be synthetically produced becomes complex. [ACHIEVING MEANS] The invention is a chemical reaction transition state search system 1 that includes an input device 2, an arithmetic processing unit 3, and a storage device 5 in order to find a chemical structure being in a targeted transition state in a chemical reaction (hereinafter, a chemical structure being in a transition state is referred to as a transition-state geometry or a TS, and a transition-state geometry to be targeted is referred to as a target transition-state geometry or a target TS).