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 method for quantitatively determining a molecular orbital distribution, comprising the steps of: a) calculating a molecular orbital distribution for a substance of interest using a quantum mechanical calculation; b) Build RDM (k) (k = 1 to N, where N is the total number of RDMs), starting from the center of the molecule of interest and increasing the mesh in a radial direction ), Obtaining a molecular orbital distribution MO (k) according to each RDM (k); c) obtaining a SUM value as a total sum of the MO (k), as shown in Equation 1, and then calculating Ra (k) in Equation 2; And d) determining a region having a value of Ra (k) in the range of pRa (k)? q as a core region (MOD-WIN) of the molecular orbital, Wherein p is 0.01? P? 0.30 and q is 0.70? Q? 0.99, and a quantitative evaluation system for a core region of a molecular orbital using the core domain of the molecular orbitals. (Equation 1) (Equation 2)