| 摘要 |
<p>The present invention relates to a method for connecting a qualitative determination to a quantitative evaluation for a molecular orbital which includes the steps of: a) qualitatively evaluating the molecular orbital after selecting two molecular orbitals to compare a molecular orbital distribution; b) obtaining N mul block spectrums with regard to two molecular orbitals; c) calculating a sub block set (subset{l}) and an R(l) that is a critical order of a critical block region; d) performing a quantitative evaluation by calculating the mean and standard deviation of the N mul R(l)s calculated with regard to the N mul block spectrums of the two molecular orbitals; and e) connecting the qualitative evaluation of a) step to the quantitative evaluation of d) step and a system using the same.</p> |
