Fig. 3. (a) T-shaped configuration of benzene–p-benzyne dimer with the center-to-center intermonomer distance labelled as R. (b) Absolute error in p-benzyne monomer VQE total energy compared to errors in the SAPT(VQE) electrostatic and exchange energies at R = 4.45 Å intermonomer separation as a function of the circuit repetition factor k in the k-muCJ ansatz. (c and d) Absolute errors relative to SAPT(CASCI) in the electrostatic and exchange energies calculated using different monomer wavefunctions for p-benzyne as a function of the intermonomer separation.
