and the one under the psithon tutorial in the documentation but I can’t get my geometries to work. I tried several geometries but each time I get an exception
"
Unprocessable Molecule remanents under [psi4, xyz, xyz+, psi4+]:
"
How can I create such a geometry.
I dont think you can assign r6=R in the Z-matrix. Instead, use r6 directly in the above or rename r6 to R.
You need equal signs in the Z-matrix parameters like this: r2= 1.10940.
You need to define fragments by writing -- above the Argon line if you want to use the automatic BSSE procedure.
You need to use an equals sign between the symbol and the geometry parameter when assigning in your Z-matrix. See input 6 of the tutorial you linked for an example.