METHOD FOR DETERMINING CORE REGION OF MOLECULAR ORBITAL, THE METHOD FOR QUANTITATIVE TEST USING THE SAME AND SYSTEM USING THE SAME

摘要

The present invention relates to a quantitative evaluation method for a core region of molecular orbital and a quantitative evaluation system for a core region of molecular orbital using the same. The quantitative evaluation method comprises the steps of: (a) calculating a molecular orbital distribution using a quantum mechanical calculation with respect to a target substance; (b) building RDM(k) (k is 1 to N, and N is the total number of RDM) that is a mesh increasing with a predetermined interval in a radial direction starting from the center of the molecule of the target substance and then calculating MO(k) that is a molecular orbital distribution according to the RDM(k); (c) calculating an SUM value that is the total sum of the MO(k) using the following formula 1 and then calculating Ra(k) of the following formula 2; and (d) determining a region, where the value of the Ra(k) is within a range of p=Ra(k)=q, as a core region (MOD-WIN) of the molecular orbital, wherein the p is within a range of 0.01=p=0.30, and the q is within a range of 0.70=q=0.99.