RT @CorinWagen: The long-anticipated g-xTB paper was just released on ChemRxiv. g-xTB is the next semiempirical method from Grimme and co-w….

g-xTB excels in areas where SQM and even DFT often struggle:.✅ Transition-metal thermochemistry.✅ Spin-state splittings.✅ Orbital energy gaps and singlet-triplet excitations.✅ Reaction barriers.And all that at a fraction of DFT cost.

g-xTB is built to replace GFN2-xTB in all applications. It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.

g-xTB is trained and validated on an extremely diverse molecular set — including actinides and "mindless molecules" (see also: Fully parameterized for Z = 1–103, it’s designed to perform reliably across the entire periodic table.

Some key highlights of g-xTB — our first general-purpose xTB method delivering DFT accuracy at SQM speed. It tackles not only geometries, frequencies, and NCIs, but also strong thermochemistry and electronic properties with unprecedented accuracy for a semiempirical method.

Two of them are at #WATOC2025 this week and ready to share all the details about the method you’ve been waiting for: .📍 T. Froitzheim — Thursday, Session B1, 9:20 AM .📍 S. Grimme — Thursday, Session A2, 10:20 AM.Don’t miss it!.

Big thanks to my amazing co-workers: T. Froitzheim, Stefan Grimme, and Andreas Hansen! 🎉.

After years of development and preparatory works, a major milestone is achieved: g-xTB aims to mark not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗.

RT @RowanReads: Grimme benchmarks OMol25 (and others).

RT @ML_Chem: Chemical Space Exploration with Artificial ”Mindless” Molecules #machinelearning #compchem

RT @BannwarthTC: Check out our recent paper in JCTC on tensor train optimization for conformer search. Thanks to @NvanStaalduinen and @Roma….

Our vDZP basis set utilized in the ⍵B97X-3c composite DFT method is now also available via (API: . 🎉 Many thanks to @susisle & coworkers for jointly providing it there!

Important upgrade for the CEH charge model 📈.We’ve improved accuracy and robustness, and extended it for the actinides to cover elements all the way up to Z=103, together with the atom-in-molecule adaptive q-vSZP basis set! ⚛️.

PTB ( is finally available on all platforms in xtb>=6.7.0 (, including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem.

For instance, xtb can be installed via these simple commands: .brew tap grimme-lab/qc # must be executed only once brew install xtb.

Good news for all macOS users and everybody else using brew: I've updated all @GrimmeLab and -related software packages (e.g., 'xtb') to their latest release! 👨🏼‍💻🚀 #brew #macos #xtb.

RT @CorinWagen: Excited to share a new computational chemistry preprint from @RowanSci! We look at the vDZP basis set from @MrclMllr/@Grimm….

Link to the original paper 🗞️.

. powered by ORCA (@faccts_orca) and xTB (@GrimmeLab)!.

"Mindless molecules" are making a comeback! 🚀 We’ve launched a fresh SotA Python implementation inspired by the original 2009 paper. In our minds, essential molecule data points for building truly transferable SQM or MLFF models! 🔬📊.