Fig. 4.

Results of calculating ground state energy of H₂, LiH and H₂O. a–c are the results of H₂ (n = 4, m = 8), LiH (n = 4, m = 8) and H₂O (n = 6, m = 6) calculated by our three layer RBM compared with exact diagonalized results of the transformed Hamiltonian. d is the result of LiH (n = 4, m = 8) calculated by the Transfer Learning method. We use STO-3G as basis to compute the molecular integrals for the Hamiltonian. Bond length represents inter-atomic distance for the diatomic molecules and the distance O-H of the optimized equilibrium structure of the water molecule. The data points of RBM are minimum energies of all energies calculated during the whole optimization by sampling