Functionalization of electronic structure calculation database relating to functional molecules

Abstract

Everyone can obtain information of various molecules about electronic structure calculation by means of development of computational chemistry. However, searching with focused on necessary data is need for using efficiently those data. In this study, we tried to build the database, which can accumulate and arrange of calculation results. Moreover, we tried to equip the systems assisting for molecular design. Following systems were implemented as basic functions of database: (1) database, (2) search system, (3) assisting molecular design system, (4) electronic structure analysis system, (5) calculation result collection system and (6) performing molecular result system. Following systems were implemented for applying information accumulated by above systems: (1) molecular classifying system, (2) similar functional molecule search system and (3) text information search system.