NOVELTY - Molecular orbital similarity deviation evaluation method involves selecting two subject molecular orbitals (AA,BB), obtaining Nx multi-block spectrums (MBS) having different block sizes, combining Nx MBS pairs having same block size, calculating TSS(m) score for each MBS pair by carrying out multi-level uniformity evaluation (FF) on Nx MBS pairs, calculating standard deviation of the TSS(m) scores for Nx MBS pairs and quantitatively evaluating (GG) similarity deviation. The TSS(m) shows identity towards MBS pair of block size N(m).    USE - Molecular orbital similarity deviation evaluation used in development of new materials e.g. (N,N'-di((1-naphthyl)-N,N'-diphenyl)-1,1'-(biphenyl)-4,4'-diamine) used in solar cell and organic light emitting diode.    ADVANTAGE - The method enables accurate evaluation of molecular orbital similarity deviation.    DETAILED DESCRIPTION - Molecular orbital similarity deviation evaluation method involves selecting two subject molecular orbitals, molecular orbital similarity of which is to-be-compared, obtaining Nx multi-block spectrums (MBS) having different block sizes, combining Nx MBS pairs having the same block size, calculating TSS(m) (where m is 1-Nx, which is number of MBS) score for each MBS pair by carrying out multi-level uniformity evaluation on Nx MBS pairs, calculating the standard deviation of the TSS(m) scores for Nx MBS pairs and quantitatively-evaluating the molecular orbital similarity deviation using the obtained value. TSS(m) shows the identity towards the MBS pair of block size N(m). An INDEPENDENT CLAIM is included for molecular orbital similarity deviation evaluation system.    DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart showing the molecular orbital similarity deviation evaluation method. (Drawing includes non-English language text)    Subject molecular orbitals (AA,BB)    Designating process (CC,DD)    Multi-level uniformity evaluation (FF)    Evaluation of molecular orbital similarity deviation (GG)    End (HH)