For practical applications, it is important to choose appropriate convergence criteria both for the density and induced dipoles as the outer-and innermost SCF loops. In the CPMD code, the density convergence criteria for the DIIS algorithm is imposed by evaluating the variation of QM electronic energy with respect to wavefunction parameters. CPMD is using the default value of 10 -5 which in practical sense relates approximately to a 10 -7 Hartree threshold for the electronic energy. In the hybrid KS-DFT/AMOEBA model, the convergence criteria of the inner SCF loop is imposed to compute the induced AMOEBA dipoles in Tinker-HP. At this side, the preconditioned conjugate gradient (PCG) algorithm is used to iteratively solve the polarization Eqs. 19a-19b. The convergence criteria in Tinker-HP is defined through the norm of residual of induced dipoles in units of Debye/atom, , 31 thus relating it to the errors in polarization energy of approximately the same order. The convergence criteria for the innermost loop must be tighter than for the outer loop since the errors in the innermost calculation can propagate outward and affect the accuracy of the overall system more significantly, thus taking into account the default value for the QM density threshold, the convergence threshold for the induced dipoles should be at least 10 -7