[lowdanie]

The short answer is yes, but either memory (if the electron integrals are cached) or runtime (if they are not cached) currently scales like O(n^4) where n is the number of atoms.

In cached mode, it can currently jit compile the graph for molecules of around 10 atoms in ~5 minutes on one T4 gpu. Once the graph is compiled, the actual geometry optimization only takes a few seconds.

I’m working on optimizations that improve the scaling behavior (such as density fitting) with the goal of achieving similar or even better performance for molecules with ~50 atoms.