In the TD-ADGA simulation we also did not use the default values for the convergence threshold. Instead we used the values listed in Table , which will be repeated here for convenience. ϵ rel = 1.0 • 10 -4 , ϵ abs = 1.0 • 10 -6 , ϵ ρ = 1.0 • 10 -4 , and ϵ lin = 1.0 • 10 -4 . We note that these thresholds do not mirror the thresholds of the TI-ADGA calculation used to obtain the reference PES and we will discuss this further at the end of the current subsection.