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The xtb program and library are packaged on conda-forge for Linux (x86_64, aarch64, ppc64le) and MacOS (x86_64, arm64). For homebrew users a custom tap is available at grimme-lab/h

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This is a preliminary version of g-xTB, a general-purpose semiempirical quantum mechanical method approximating ωB97M-V/def2-TZVPPD properties for all elements up to lawrencium (Z

This user guide focuses on the semiempirical quantum mechanical methods GFNn-xTB, their descendants, and corresponding composite schemes as implemented in the xtb (extended tight â

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xtb The xtb program provides access to the GFN1-xTB, GFN2-xTB, and GFN-FF methods, along with various functionalities, many of which will be covered in this workshop. A complete do

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Installation General Considerations The xtb software is open-source and available under the LGPL 3.0 license on GitHub. This guide provides a brief summary of the official installa