Josh Rackers

I also want to push this issue. I am using this to plot forces on particles and the automatic scaling makes magnitude comparison impossible.

I will give this a bump and say it would be great to have a build recipe for `MAX_AM_ERI=8` with the new Libint2. Anyone tried this?

That would be great! I'm working with some custom-built auxiliary basis sets (courtesy of @susilehtola!) for density fitting. These go up to high AM because they are generated from a...

Fantastic. I'm also looking forward to his response! I'm curious if there are things beyond just sheer compilation time that I need to watch out for.

Hey @loriab, any luck in getting a high AM version compiled? I still haven't heard back on my libint2 issue...

That's progress! Let me know if you don't end up getting back to this next week and I'll give it a shot.

Sorry I haven't provided a proper environment config for this! I need to fix this. In the meantime, you can grab the dependancies listed in the top of this [tutorial](https://colab.research.google.com/drive/1ryOQ6hXxCidM_mGN0Yrf4BbjUtpyCxgy)...

Good question. That is exactly what is done [here](https://github.com/JoshRackers/equivariant_electron_density/blob/main/generate_density_datasets/densityfit_q.py). For an explanation, see section 1.1.2 in the supplement of the [paper](https://iopscience.iop.org/article/10.1088/2632-2153/acb314/meta)

Good question! You should perform a reference calculation in the isolated atoms with the level of theory and basis set you want. The best way to do this is to...

Sure thing. The reason to do this is to avoid density-fitting artifacts in non-spherically symmetric basis functions. Because the potential of an isolated nucleus is spherically symmetric, the density should...