Susi Lehtola

OK. I'm also not sure about the automatic root following bit... If the energy has converged, the Fock gradient *has to* be small, since it is the orbital gradient. This...

@JonathonMisiewicz's example converges fine with ROHF, and UHF also converges fine if you use the ROHF calculation as a guess. Diatomics are hairy, since you don't know where the electrons...

The newest release of ADF implements something called "MESA", which has been developed in http://dx.doi.org/10.14288/1.0372885 (pdf available at https://www.scm.com/wp-content/uploads/Thesis-MiguelGarciaChavez.pdf). It's basically a combination of several individual acceleration methods (in ADF:...

`c-hooo` from the W4-17 database fails to converge in many basis sets; here pcseg-0 for example: ``` molecule { 0 2 O 1.14394 0.07535 0.00000 O 0.00000 0.57695 0.00000 O...

The "smartest" thing might be to start with DIIS and then switch to something like GDM when DIIS fails. One just has to implement GDM in Psi4.

> > Just pointing out that this PR doesn't remove C-side optking code yet. Is that coming? > > Just an oversight. deleted but not comitted. The Optking is dead....

> I think fedora already has a libint2 package. https://fedora.pkgs.org/31/fedora-x86_64/libint2-2.1.0-10.fc31.x86_64.rpm.html I know, I'm the one who packaged it.

I know cp2k are interested in libint2 too but I don't know which ordering they use.

Would it be possible to change the ordering in Psi4? :sweat_smile:

> @susilehtola is the recipe for fedora libint2 publicly accessible? I poked around a bit and failed. Even apart from solid harmonics, I'm curious and concerned about AM levels for...