REMINDER: This happens tonight at 2030 hrs CET. Looking forward to seeing you there! #DFT #COMPCHEM

May I interest you in a deep dive into the Hohenberg-Kohn theorems and the Kohn-Sham approach? 🤓 👉 Follow the link and pick your favorite timeslot for the 3rd DFT&A lecture: www.reddit.com/r/comp_chem/... Links to the recordings of lectures 1 (History) & 2 (Hartree-Fock) are also available there.

Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel! www.youtube.com/@faccts_orca ORCA 6.1 Release Event Playlist: www.youtube.com/watch?v=mRSk... #ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky

For anyone who missed it: Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities. #compchem

🎉 DFT-accurate, with built-in uncertainty quantification, providing chemical shielding anisotropy - ShiftML3.0 has it all! Building on a successful @nccr-marvel.bsky.social-funded collaboration with LRM🧲⚛️, it just landed on the arXiv arxiv.org/html/2506.13... and on pypi pypi.org/project/shif...

Congrats to everyone involved but especially @jan.hermann.name , David Williams-Young, Sebastian Ehlert, and perhaps others who I know on the author list. #chemsky #compchemsky

2nd virtual lecture in the DFT&Application series starts today at 1500hrs CET (in 15 minutes!). Topics are Hartree Fock, SCF, and their connection to DFT. Join us in Zoom: us06web.zoom.us/j/8607128794... #compchem #dft

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions. Reposts appreciated! jobs.ethz.ch/job/view/JOP...

That's was indeed a very good idea. Thanks Lisa for initiating this!

Hey #compchem people from @grimmelab.bsky.social and elsewhere! Over at Reddit, we have this lovely r/comp_chem Subreddit (www.reddit.com/r/comp_chem/...), where I am gauging the interest in a virtual lecture on DFT&A. Maybe this is sth for you? Pay us a visit and leave a comment!

Congratulations @grimmelab.bsky.social for an impressive 6th place across all disciplines: topresearcherslist.com With #compchem (DFT-D) taking first place in chemistry, and Georg Kresse (VASP/PAW-PPs/DFT) taking the 2nd place (overall, 1st in physics), I'd say: DFT is winning science :)

There's an open position with Prof. Frank Neese, together with Prof. Stefan Grime to work on the next gen. of xTB in ORCA. Two of the most brilliant people out there in #compchem within a great group environment. It's a one-of-a-kind opportunity here! I have seen some data, g-xTB will be a blast.

Many US students don’t know how to seek opportunities outside the US. With some help from our colleagues in EU and Canada, we could put together a consolidated website of PhD opportunities and scholarships outside the US, organized by field. There might still be time for this year in some places.

This is a fantastic opportunity to work together with some of the finest and most inspiring scientists I know on the best #compchem software out there. #chemsky

Our vDZP basis set utilized in the ⍵B97X-3c composite DFT method is now also available via www.basissetexchange.org (API-based: github.com/MolSSI-BSE/b...). 🎉 Many thanks to @Susi Lehtola & coworkers for jointly providing it there!

PTB (xtb-docs.readthedocs.io/en/latest/pt...) is finally available on all platforms in xtb>=6.7.0 (github.com/grimme-lab/xtb), including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem

Multiresonance TADF emitters are almost perfect for #OLED: brilliant deep blue emission, stable, and volatile. If only their singlet-triplet gap ΔE(ST) was a little smaller, they could harvest triplets without the need for an Ir or Pt complex. However, none of the known permutations... #compchem🧶

#compchemsky Good read.

See how well low-cost methods describe non-covalent interactions in very large complexes (up to 2000 atoms!) and test your own methods on the LNCI16 benchmark set presented in our article @synlettjournal.bsky.social doi.org/10.1055/s-00... @grimmelab.bsky.social

Working with Stefan has always been an inspiring pleasure. It's particularly fascinating how naturally he navigates the manifold physics that govern chemistry, always on the look for a more elegant and efficient approximation. This award is well deserved! Congratulations @grimmelab.bsky.social!

Yes. We shipped ANI-2 scripts with v1.99 and I have an AIMNET2 script on my laptop. The batch optimization is a suggestion from @olexandr.bsky.social and I'll implement that soon.

New year, new science! This great collaboration underlines the vast potential of predictive quantum chemistry powered by ORCA (MPI Kofo & @faccts-orca.bsky.social) and its computational spectroscopy toolkit. doi.org/10.1021/jacs... www.chemie.de/news/1185223... #ORCAqc #CompChem #ChemSky #EPR

Very useful tutorial. Great way to experience yourself how fast and easy #compchem is with xTB.

THIS IS HUGE! Researchers at Stanford Medicine have devised an influenza vaccine that prompts immunity to ALL four major flu subtypes AND shows potential against bird flu, indicating a significant advancement in flu prevention and a potential increase in vaccine efficacy. Let’s talk about that! 🧪🧵⬇️

#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)

Superbly interesting lecture on the past, present, and future developments in #DFT, #SQM, and #compchem in general by Stefan Grimme @grimmelab.bsky.social. And it's freely available on #Youtube: youtu.be/DYblj4DwFr8?...

Using ω-tuned DFT/LC-BLYP? Then our study on the interplay of DFT-D4 with optimal tuning might be of interest: While PBE and wB97-based RSHs are robust (no need to alter D4 params), LC-BLYP showed some VERY odd behavior. Therefore: DO NOT TUNE LC-BLYP! #compchem #dft pubs.acs.org/doi/abs/10.1...

A starter pack on the molecular theoretical quantum world. #compchem #molphys #theochem 🧪 go.bsky.app/UGFPoE2

Since things are really heating up here, let me share a personal favorite: The "Best-Practice DFT" article by Markus, Andreas, Stefan @grimmelab.bsky.social, and myself. We cast 50+ years of collective experience into "a travelers guide to modern #compchem". Enjoy the ride: doi.org/10.1002/ange...

Upcoming talk by Stefan @grimmelab.bsky.social (today) which might have some exciting news about the next GFN-xTB type methods (there is something in the pipe!). I warmly recommend this to the #compchem Folks out there! ljc.group.cam.ac.uk/ljc-events/d...

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!

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.