In the present implementation of sobEDA, only the mostly popular DFT-D3(BJ) dispersion correction is considered. Since it is only dependent of geometry and fully irrelevant to wavefunction, therefore change in dispersion correction energy in the last two stages, namely ∆D2 and ∆D3 in Fig. , is exactly zero. Other dispersion correction scheme such as DFT-D4 and VV10 are also in principle compatible with sobEDA.