CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, METHOD, AND PROGRAM

摘要

Provided is a chemical reaction transition state search system, method, and program for correctly obtaining a target TS even if the structure of a molecule of a reaction product to be generated is complex. A chemical reaction transition state search system (1) for determining the chemical structure of an objective transition state in a chemical reaction (hereinafter the chemical structure of the transition state is referred to as a transition state structure or TS, and an objective transition state structure is referred to as a target transition state structure or target TS) includes an input device (2), a computation device (3), and a storage device (5).