Exciting progress on the next generation extended tight binding method g-xTB by Stefan Grimme, Thomas Froitzheim and colleagues!

g-xTB can be used within ORCA by using the official binaries either via ExtOpt (https://github.com/faccts/orca-external-tools/) or directly via ORCA's xtb interface (https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/semiempirical.html?q=xtb&n=0#extended-tight-binding-gfn0-xtb-gfn-xtb-gfn2-xtb).

Analytic gradients make g-xTB tremendously useful for tasks like geometry optimizations or conformer generation within ORCA's GOAT algorithm.

#ORCA #gxTB #CompChem #QuantumChem

You can now use g-xTB by the Grimme lab with ORCA via the ExtOpt feature! Check out our new tutorial and learn how to use it in GOAT, NEB-TS and more.

https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.html#example-5-neb-ts-with-g-xtb

#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem