Jonathon Misiewicz

I've authorized the test suite to run. This is our way of confirming that nothing is obviously broken. If everything passes (as I expect it should), there's nothing on your...

`Ca` and `Cb` are the same in RHF and ROHF theory, yes. For this reason, the spin name is not _incorrect_ but _confusing_. On the C++ side, `Ca` and `Cb`...

If @loriab can update current status post-#2655?

Thanks for the detailed report. I can reproduce the segfault, though for the benefit of other developers, I'll point out that this can be reproduced with `scf` instead of `wb97m-d3bj`....

> 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?...

Just to make sure I understand the issues here: The first one is clear. A segfault occurs if `num_frozen_docc` is "too large." What exactly "too large" means is unclear, but...

Okay, so there are three different issues here: 1. A segfault occurs if `num_frozen_docc` is "too large." What exactly "too large" means is unclear, but more frozen docc pairs than...

Based on the output file, `nalpha` and `nbeta` are obviously wrong (up from 5 to 6 for this computation), presumably due to `num_frozen_docc` handling. I doubt this second issue is...

Issue (2) is because `frzcpi()` is wrong during the first set of calculations. At wavefunction save time, it's 0 for the supersystem, 6 for monomer A, and 6 for monomer...

What's happening on (2) is as follows: * For the supersystem computation, #2271 means that the supersystem frozen core is the sum of monomer A and monomer B frozen core....