CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, CHEMICAL REACTION TRANSITION STATE SEARCH METHOD, AND CHEMICAL REACTION TRANSITION STATE SEARCH PROGRAM

摘要

A chemical reaction transition state search system includes an input device, an arithmetic processing unit, and a storage device in order to find a chemical structure being in a targeted transition state in a chemical reaction. The arithmetic processing unit includes an IG forming unit, a CG-search calculating unit, a TS optimization calculating unit, a reactive-site fixing unit, a substituent processing unit, and a structural optimization calculating unit.