This repository provides package build instructions for xtb compatible with the Homebrew toolchain.
You can install xtb by tapping this repository
brew tap grimme-lab/qc
brew install xtb
Available programs are
- xtb: Semiemprical extended tight-binding program package
- crest: Conformer-rotamer ensemble search tool
- dftd4: Generally applicable, charge-dependent London-dispersion correction
- s-dftd3: Simple reimplementation of the D3 dispersion correction
- gcp: Geometrical counter-poise correction
The package build files are available under a BSD-2-Clause license.