| 摘要 |
<p>The present invention relates to a method for evaluating detailed features of molecular orbital using subsets of the entire block. The method comprises the steps of: (a) selecting a molecule, for which detailed features of molecular orbital are to be evaluated, and then obtaining an N^mul number of block spectrums having different total numbers of blocks; (b) calculating subsets{l} (l is the number of block spectrums within a range of 1 to N^mul), which indicate a threshold block region pre-designated for the N^mul number of block spectrums of the molecular, respectively, and obtaining R(l); and (c) calculating an average value and standard deviation for the N^mul number of R(l) calculated for the N^mul number of block spectrums.</p> |
