Andy Simmonett

Thanks so much for the detailed error report. I can reproduce this error, and am getting closer to finding the culprit. In the meantime, if you add the option `wcombine=False`...

The DFT failures are almost certainly because of Gau2Grid using the wrong ordering convention. Thankfully [CCA is supported](https://github.com/dgasmith/gau2grid/blob/master/docs/source/order.rst#spherical-order) so it should be fixable by a simple reconfiguration.

> For g2g, maybe just [this](https://github.com/psi4/psi4/blob/d9093c75c71c2b33fbe86f32b25d138675ac22eb/psi4/src/psi4/libfock/points.cc#L767) line needs to be changed? That looks exactly right to me - good call. Switching `GG_SPHERICAL_GAUSSIAN` to `GG_SPHERICAL_CCA` should be all that's needed for...

> Iirc, @andysim said that the old libmints solidharmonics.cc code is outdated anyways, and the Helgaker recursions are better. Feel free to comment Andy. Both codes use regular solid harmonics...

Just be super careful if there are any subtractions; the result of subtracting two unsigned quantities is itself unsigned and, if negative, it'll wrap around and give garbage. Therefore things...

This is a very tricky problem, with many different codes using different conversion factors and units in their output. In a JSON context, one possible approach would be to have...

I should also add that I have not been able to extensively test the implicit solvation code, so that will need some scrutiny. The performance of the two-body terms in...

In response to Lori's call for tricky SCF cases, here's a tough one ``` N 14.32499981 5.046000004 9.644000053 C 12.95800018 4.72300005 9.218000412 C 12.04300022 4.577000141 10.42599964 O 12.44999981 4.06799984 11.47599983...

Great - thanks very much for the speedy feedback. I'll have a stab at getting something working and will make a PR if I do.

If Psi4 is the only outlier here, there are a couple of options we can consider. The first would be to use some simple reordering code inside Psi4's Libint2 wrapper,...