I am beginner and trying to computer Ionic liquids for Co2 Sorption using ADF -COSMO RS.
However, I am facing following difficulties:
1: I dont know how to optimize ionic liquids in ADF- would it be optimised as single ion pair or separate cation and anion? and then how the charge would be incorporated. I didn't find any relevant tutorial that specifically tells the optimization of Ionic liquids
2- I don't want to use database of ionic liquids as I want to draw structures in ADF- I tried incorporating the .xyz filed and it worked but I have no idea how to optimize it further for COSMO RS calculations.