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.

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 ("GFN"), but also strong thermochemistry and electronic properties with unprecedented accuracy for a semiempirical method.
🔗 #compchem

Thank you for your question! While an energy expression in the context of density-corrected DFT can still be conceptually very inspiring, we are currently working on a “real” xTB successor, called g-xTB.
This plot about the accuracy of the barrier heights compared to DFT gives a good impression. 💡

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!

I have created a timeline of semiempirical methods in quantum chemistry. Any thoughts, suggestions, or remarks on it? 💡 Have we missed anything?

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