We next investigated how the supramolecular packing can affect the electronic coupling between a pair of neighboring molecules, which critically depends on the intermolecular distance and orientation. The point group symmetry of [8]CPP in vacuum is D 4d with an alternation of the dihedral angles between phenylene units of 31.6°(angle predicted with the tailored FF). For the purpose of calculating the corresponding charge-transfer integrals (CTI) according to Eq. ( ), a model dimer of [8]CPP (each monomer keeping a D 8h point group) was created and some typical configurations explored, translating and rotating one of the molecules. In Fig. we show the evolution of the CTI values corresponding to all the configurations explored in the current work.