Lori A. Burns

Possibly you're looking in `stage/lib/pythonx.x/site-packages/psi4/` for the `core.*so`. Note that without this var https://github.com/psi4/psi4/blob/master/CMakeLists.txt#L94-L95, psi4 installs to generic `stage/lib/psi4`.

1. Psi doesn't tabulate these, and I've mostly seen them for DFT. Scaling factors handy for getting oriented with a vib spectrum, but they're not uniquely determined for a method/basis....

At first read-through, that looks reasonable. What are your goals, though? I ask because all the `hessian` ... `print_vibs` section can accomplished by replacing the `hessian()` call with a `frequency()`...

That's curious. Both the source and final files show up as executable to me on Linux (see below), and Mac hasn't had a problem. Are they not showing up as...

Ok, maybe add `USE_SOURCE_PERMISSIONS` to https://github.com/psi4/psi4/blob/master/psi4/CMakeLists.txt#L262 . That's a new option in cmake 3.20 . I thought it was the default behaviour, and I don't see a cmake policy to...

I'm using a 3.22 at the moment. But the expected behavior of making `stage/bin/psi4` executable upon `copy_file` from `run_psi4.py` I think has been working for years since the 3.1 era....

>> An alternative question this raises for me is whether the active_molecule should get updated at some point in the optimization. Updating the active molecule patches the issue but is...

> OK, you changed my hasty mind on that. What concerns me is that the user may, in some instances, not realize that the default active molecule is the one...

> In cases where reference values are not matched perfectly (but the test should pass) is it better to loosen the comparison or update the reference value. I assume updating...

The first (and most alarming looking) failure, the `scf ene: computed value (-1.7055776) does not match (-1.6561385) ` has to do with nwchem versions. The root that nwc finds varies...