Gustavo Aroeira

I am also interested in have isotope info.

Maybe the easier way to keep it organize is to create a Isotope `struct` like ``` struct Isotope massNumber mass abundance spin gyromagneticRatio ... end ``` then we can add...

Hi there, Sorry about the delay. Fermi currently uses `Molecules.jl` to handle description of atoms, more specifically handling XYZ type data. Do you guys have some minimal examples of `AtomsBase`...

Hey! Thanks for pointing it out. I don't know how I missed your issue until now. We have dropped this parametric dependency in the Atom `struct`. Now it simply reads...

Ok, I think I misunderstood your first comment. We removed the type declarations so that we could use `Atom` with AutoDiff routines, but now I see how that can take...

Hi @msmerlak, I have worked in the past with an approach where I'd simply build the whole Hamiltonian matrix... It is expensive, but it's fairly simple to implement, I must...

Hi Matt, It is a problem with DIIS not dealing well with small systems. It does need fixing, but I have been procrastinating on it. You can simply disable DIIS...

Oh, interesting. If you use a larger basis such as `cc-pvdz` does the error persist?

Can you try `@set oda false` for the sto-3g case? That damp NaN on the first iteration does not appear for me.

Okay, great. It's a good reminder to add numerical checks for these extrapolations schemes. They should be well behaved for larger systems though.