Hey all,
I know that Psi4 is not good at all to use for geometry optimization of molecules on slabs, but I would like to try for a small cluster anyway. I have a molecule, slab, “counter” molecule setup and their xyz coordinates.
I wanted to ask about the best way to freeze my counter and slab, because the freeze_list is very tedious. I want to freeze 2 of four monolayers of the slab. In an old documentation of optking (Optking 1.0.0) I found that placing an asterisk after the atom letter (I assume C, N, O, etc.) also freezes the coordinates.
Furthermore, as I use a counter molecule that I charge oppositely, is there an easier way to apply image charge correction?
Thank you in advance and best regards!