Awesome

Brew formulas for xtb and related QC programs

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

License

The package build files are available under a BSD-2-Clause license.