Jonathon Misiewicz
Jonathon Misiewicz
This is the kind of mass changing of numbers that we don't want to deal with if we want 1.4 out at a remotely reasonable time. No harm done if...
Obligatory ping to @fevangelista on things Forte.
Is there a reason this issue still needs to be open?
I'd love to have RKS GGA hessians for the 1.10 release next May (and I'd probably be the one who codes it). I'm currently tracking down some errors in integrals,...
I think you're confusing NR-root finding algorithms with instability following. Your answer makes sense only in the context of a different problem. In the instability following problem, we start at...
1. I got this idea when talking to a graduate student who works on orbital solvers the other week. I can do a quick search for anything more "standard," but...
I honestly don't recognize what you're trying to contribute. Are you proposing a course of action? Are you listing potentially relevant considerations for a more robust solution? Are you trying...
@TiborGY: I took no offense, just confusion. Thanks for clarifying! Improved SCF algorithms that _avoid saddle points in the first place_ would be great, but is outside the scope of...
While not explicitly discussed on conference call, this is the kind of quality-of-life improvement that seems like a better 1.5 target.
Great! Once that's in and in the conda stack, let's add a test case before closing this.