@LordStryker Haha... you know my issue with academia.se! Far too much blargh ;)
@GeoffHutchison I am truly amazed what you are trying to do. And by the likes of it, eventually succeed. Congratulations on the grant! The idea with the QR codes is just insanely awesome.
@GeoffHutchison, @LordStryker By now you know, I don't like B3LYP. And I don't like the Pople basis sets either. But I am aware that this is (unfortunately) still *the* method to do. You could set an example though ;) On another note: Why are you using 6-31G*? Why not cc-pVDZ or def2-SVP or SDD?
@GeoffHutchison This is absolutely understandable. I would not consider this a feasible as well. My usual approach is using DF-BP86/def2-SVP for starters. It outperforms easily any other functional on the cost/accuracy level. Then apply hybrid functionals like pbe0 and later on something along the lines of M06 (but I don't really like that either). Something with dispersion is also quite nice, but I remember you were mentioning wB97xD, so you were already taking that into account.
I think wB97xD only implements the second generation of Grimme's dispersion. Maybe switch to some functional that is able to use the superior D3(BJ) version, though. B97D3 comes to mind, but this is not long range corrected though.
@GeoffHutchison, 2 questions, 1, it seems like my interface is missing everything shown here avogadro.cc/wiki/Tutorials:Drawing_molecules below adjust hydrogens checkbox, can I fix it? 2, is there some way to make pretty flyaround videos?
n/m I found display settings and animation trajectory, now I just need fragments library, sorry for the static
@JoeStavitsky No worries. One of my plans for the next term is to hire some undergrads to update the documentation, particularly with newer screenshots
The fragment library is under Build -> Insert -> Fragment
@Martin There are plenty of other open questions.. ECP for metals, solvation, etc. But one of the goals of John Pople was to have a "model chemistry" database like this. Let people explore and compare.