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. Author manuscript; available in PMC: 2023 Feb 28.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 13;18(5):2975–2982. doi: 10.1021/acs.jctc.2c00142

Figure 4.

Figure 4.

Molecular orbital coefficient distribution of the Pz orbital with different values of ω from 0 to 1400 tested on polyacetylene [H–(C═C)n–H, n = 20] with a buffer size of 9.0 Å at the B3LYP/STO-3G level. The origin of the X-axis is the centroid of the bond, and the X-axis represents the distance (in Å) of neighboring atoms from the centroid, and Y-axis represents the molecular orbital coefficients.