Liz Decolvenaere

> Or the example array could be mistyped (H-Be is just four atoms while five zeros are given). Good catch! It was in fact a typo on my part, I've...

Updated! Tbh, for large elements the use starts to get real clunky, but I don't understand the codebase well enough to instead provide a dict vs an array. Someone savvier...

@JonathonMisiewicz looks like most things worked except one of the linux builds failed for an issue that I don't think is related to my patch: ```CMake Error at /usr/local/share/cmake-3.24/Modules/FindPackageHandleStandardArgs.cmake:230 (message):...

Independent of the options issues -- should something be patched/changed such that if the user/a program/etc passes a nonsense `num_frozen_docc`, the program gives a sensible error rather than segfaulting?

I've turned up some much nastier behavior then a segfault -- incorrect QM... Take the attached input file [run.txt](https://github.com/psi4/psi4/files/9274229/run.txt) and note that `set num_frozen_docc 6` at the top there should...

The overall intent is that we usually run psi4 from an outside workflow that runs exactly _one_ single-point energy per infile (or a scan of geometrically-related single point energies, e.g.,...

I've written a patch to allow for a custom frozen policy that is a bit clunky but safer than `num_frozen_docc` (because it applies per-atom rules, so works properly for cases...

These two geometries *are* different, but they involve the same monomers, and I'm saving some time on the second set of HF calcs by starting from the first set of...

No, it looks like in (2) you're actually getting a bad HF calculation -- even in the HF calculation part, the numbers are Wrong (for the lone water in this...

Looks good to me! Thanks for looking into this!