MOLECULAR ORBITAL SIMILARITY DEVIATION EVALUATION METHOD, AND SYSTEM USING SAME

摘要

The present invention relates to a molecular orbital similarity deviation evaluation method comprising: a) a step for selecting two subject molecular orbitals, the molecular orbital similarity of which is to be compared, then obtaining Nx multi-block spectrums (MBS) having different block sizes, and subsequently combining Nx MBS pairs having the same block size; b) a step for calculating a TSS(m) score for each MBS pair (m being the number of the MBS and being from 1 to Nx) by carrying out a multi-step uniformity evaluation on the Nx MBS pairs; and c) a step for calculating the standard deviation of the TSS(m) scores for the Nx MBS pairs and using same to quantitatively evaluate the molecular orbital similarity deviation.