Abstract: A method for predicting characteristics of a compound includes collecting a first experimental information database for characteristics of reference compounds according to a quantum phenomenon, collecting a simulation database for characteristics of the reference compounds according to the quantum phenomenon by applying density functional theory methods, comparing the simulation database to the first experimental information database for each reference compound to calculate accuracy of the simulation database, clustering the reference compounds into clusters based on the accuracy of the simulation database and designating a proper density functional theory method for each cluster, comparing a similarity between a test compound to predict a characteristic according to the quantum phenomenon and the reference compounds included in each cluster, determining a proper density functional theory method for the test compound according to the similarity, and conducting a simulation with the test compound according to