A COMPREHENSIVE MOLECULAR ORBITALS LIBRARY HAVING EXCLUSIVE MOLECULAR ORBITAL DISTRIBUTIONS, THE METHOD FOR ESTIMATING THE MOLECULAR ORBITALS DISTRIBUTIONS REGION USING THE SAME AND THE SYSTEM USING THE SAME

摘要

The present invention relates to a construction method of an extended-region specific-molecular orbital library and to a construction system using the same, the method and system including the following: a step of selecting A(1), which is one among multiple materials having a molecular orbital, followed by selecting A(2), of which MOD-Dscore value with respect to A(1) is less than p; a step of including A(1) and A(2) as construction material in a region specific-molecular orbital library; and a step of including candidate material AX(k)s in the extended region specific-molecular orbital library as extension material.