E. Basins of attraction: Example applications 1. Calculation parameters Unless stated otherwise, example applications presented in the rest of this work were carried out using quantities from a Hartree-Fock calculation with a cc-pVDZ basis set. For topology analysis, the quantity of interest is then evaluated on a DFT grid generated using an Lindh-Malmqvist-Gagliardi (LMG) radial grid (with a threshold of 10 -10 ), a Lebedev angular grid (with degree between 15 and 25 depending on the radius) and by pruning points with a weight of less than 10 -12 . This results in a relatively coarse DFT grid (∼ 10 4 points per atom), with the hope of replicating the worstcase scenario that would be encountered in real-world applications. Hartree-Fock was used rather than DFT so that the dependence of the topology analysis on the grid could be investigated independently of the quality of Fock-matrix integration (for which the DFT grid is used).