Q-Chem 6.4 includes Robust SCF: A simple black-box approach for improved convergence! It automatically detects and corrects common SCF convergence issues, including plateauing, oscillation, and unstable solutions. manual.q-chem.com/6.4/sub_scf_...
Try Q-Chem 6.4: q-chem.com/try/
Rebranding — Happy #catsgiving! #thanksgiving #cats
A carved pumpkin, which says "Julia"
Every year the grad students host a pumpkin-carving party, and this year a student in my computational physics class contributed a #julialang pumpkin. I'm quite proud 😂
Saddened to hear of the passing of Prof. Axel Becke. What he wrote in this article (pubs.aip.org/aip/jcp/arti..., @aip-publishing.bsky.social) is one of the reasons why I decided to pursue a doctorate in #compchem. Our community lost one of its giants
Scientific Modeling Cheatsheet: #MATLAB vs #Python vs #Julialang
Side-by-side comparison for:
• Differential equations
• Optimization
• Automatic differentiation
• Symbolic computing
• More!
Highlights ecosystem differences & best practices.
sciml.github.io/Scientific_M...
Watch our Intro to Julia workshop from this year’s JuliaCon in July ☺️
It is that time of the year again! If you are at #ACSFall2025 and are interested in computational quantum chemistry, scientific computing, design of basis sets, catalysis and reduced density matrices, come talk to me and attend my talks.
See you all there😊
ChrisRackauckas: So it’s pretty public that for about a month now I’ve had 32 processes setup on one of the 64 core 128gb RAM servers to just ssh in, tmux to a window, and tell it to slam on some things non-stop. And it has been really successful!.. with the right definition of success. Let me explain. > How is Claude being used, and how useful has it been? I think the first will answer the others. Basically, Claude is really not smart at all. There is no extensive algorithm implementation that has come from AI. I know some GSoCers and SciML Small Grants applicants have used AI (many without disclosure) but no wholesale usage has actually worked. And not even for me either. Claude can only solve simple problems that a first year undergrad can do, it can’t do anything more, it’s pretty bad. For people who can use it for more, it’s probably some standard Javascript or Android app that is the 20,000th version of the same thing, and yes it probably is copying code. But by definition most of what we have to do in SciML, especially these days, is a bit more novel on the algorithmic side and so Claude is really bad at trying to get anything right.
Very interesting & extensive write-up by @chrisrackauckas.bsky.social on the limitations & benefits of using Claude Code for writing & maintaining libraries for non-trivial / novel computational research (scientific ML, ODEs, etc.)
(src: @julialang.org Discourse)
@juliacon.bsky.social was amazing! Thanks everybody who volunteered in the local team to make it happen!
Here are pictures of the Hackathon and my presentation! Super excited for what comes next in the JuliaVerse.
Check out my package released today at the Hackathon:
github.com/HartreeFoca/...
We missed you, friend ❤️
A Hands-On Intro to Scientific Machine Learning
Chris Rackauckas breaks down how ML meets physics — covering function learning, overfitting, and why #ML is a tool, not a magic wand.
If you're #modeling real-world systems, this is a must-watch.
www.linkedin.com/feed/update/...
#JuliaLang #SciML
This is so sad 😔
The CCL (Computational Chemistry List) will close very soon. I still remember my first post there (as a PhD student, 1998 😱) asking about #DFT and non-dynamic correlation. A big thank to Jan for all this work: having such a resource was important in those dates.
#theochem #compchem #quantumchem
The preliminary version of g-xTB from Stefan Grimme's group can already be used with ORCA 6.1. Check it out!
If you find any problems, please report to the team, it is on everyone's best interest to find any bugs/issues and fix them. 🙏
#ChemSky Us too?
I remember sitting through a lecture at the ENS in Paris that *felt* (to my UG mind) as though it started with this and then derived the Whole Of Spectroscopy… 🤯😍
🚀 Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underserved—gravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale
You can now use g-xTB @grimmelab.bsky.social with ORCA via the ExtOpt feature! Check out our new tutorial and learn how to use it in GOAT, NEB-TS and more.
www.faccts.de/docs/orca/6....
#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
Prof. Alex Guo, Guo lab postdoc Dr. Jin Xiong, and their collaborators have received the Royal Society of Chemistry's 2025 Dalton Horizon Prize! 🥳🎉🎊🙌🥂
www.cmu.edu/mcs/news-eve...
www.rsc.org/standards-an...
Natural intelligence not machine learning. @grimmelab.bsky.social
Honoured and humbled, @rsc.org, for the Horizon Prize for the research groups of Alex (Yisong) Guo (@cmuchemistry.bsky.social), Larry Que (Minnesota), and myself
www.rsc.org/standards-an...
The new g-xTB model is now accessible in Cebule (cebule.mqs.dk) for the geometry_opt task type.
Try it out yourself for your molecules/SMILES of interest. 25 minutes are for free per week:
{"smiles_list": ["O"], "optimization_method": "g_xtb", "force_field": "mmff94"}
Our new @chemrxiv.bsky.social preprint: AIMNet2-rxn: A #MachineLearning Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale! #compchem Collaboration with @profsavoie.bsky.social group. Funded by ONR under #MURI program. #chemsky chemrxiv.org/engage/chemr...
The successor of GFN2-xTB, g-xTB, is out there. Brace yourselves, there is a whole new world of possibilities out there now! 🚀
Congratulations on the team, as @mrclmllr.bsky.social says, this is certainly a revolution.
Create input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community!
GitHub: github.com/faccts/opi
Docs: www.faccts.de/docs/opi/1.0...
#ORCAqc #Python #FACCTs #CompChem #QuantumChem
For those of you who are interested in in the ORCA 6.1 Release event tomorrow (17.6.2025, 12:00 CEST) but are not (yet) registered in the ORCA forum- here ist the zoom link
eu02web.zoom-x.de/j/6815327020...
Passcode:297206
New methods in ORCA 6.1. Bubblepoles, MCPDFT, ADFT, NEVPT3, NEVPT4(SD)
ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version.
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
Yes! I do it when I am focused on something.
I share this one!!! But my favorite is pressing my finger with my hands 😂😂😂
Congratulations to our *2025* Chemistry Graduate Student Teaching Award winners! These four incredible students have made a real impact on our undergraduate courses through their dedication, creativity, and commitment to helping students learn and grow.
Thank you for all that you do!
You're unlikely to discover something new without a lot of practice on old stuff. - Richard Feynman
You're unlikely to discover something new without a lot of practice on old stuff.
- Richard Feynman
