What I like the most about it from a far-away-perspective: After literally decades of optimizing "functionals" (in the broader sense) and using them with decades-old basis sets (def2-SVP), these new developments finally address the basis set side of things.
That came up during a coffee break :D
Btw: The talk is taking place at 1500hrs MET (1400hrs London time).
Upcoming talk by Stefan @grimmelab.bsky.social#compchemljc.group.cam.ac.uk/ljc-events/d...
I'd love to see the interactive energy minimization back in Avogadro 2.0. This is certainly the one feature I miss the most in the current version. A dream of mine would be to interface this to GFN2-xTB instead of UFF :) Maybe we should talk about this at some point.
Compchem's foothold is expanding! Let's welcome my last academic home team @grimmelab.bsky.social by giving them a follow. If further #chemsky or #compchem groups are already here, please mention them in a reply to this post. Let's make a little quick-start list for us early adopters!
For insights and participation in our #software: github.com/grimme-lab For tutorials and best practice tips for @grimmelab.bsky.social methods: xtb-docs.readthedocs.io @grimmelab.bsky.social website at #unibonn: www.chemie.uni-bonn.de/grimme/de
Quantum chemistry software - Made in Bonn. Grimme lab has 49 repositories available. Follow their code on GitHub.
A worthy first post up high in the sky: DFT poll '23 is here. With many good choices including two (!) 3c methods in the competition, one of which I have worked on myself. Great to see #compchem taking a foothold here.