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The UV-Vis absorption spectra of self-assembly Cu (Ⅱ) complexes for bis(pyrrol-2-ylmethyleneamine) linked by alkyl-(CH2)n-(n=2,3,4,6) spacers were recorded.The ground-state geometries and electronic structures were investigated by DFT employing Generalized-Gradient Approximation (GGA) PBE and hybrid B3LYP (20% Ex,HF)and PBE0 (25% Er,HF) functional,in conjugation with four basis set combinations.[BS1:6-31G(d);BS2:Lanl2dz for Cu and 6-3 1 G(d) for C,H,N; BS3:6-3 1+G(d); BS4:6-31 1+G(d,p) for C,H,N and Lanl2dz for Cu].Compared the optimized geometries with XRD structures,it was found that the choice of methods appeared to have a more pronounced effect on structure than that of the basis set.PBE0/BS4 optimized geometries provide the best agreement with XRD experimental results and the mean absolute errors (MAEs) for bond length is 0.018 (A) and for bond angle is 2.1 degree.