:date: 2022-05-15 :author: Sebastian Ehlert :category: release :tags: xtb xtb version 6.5.0 released ========================== .. image:: https://github.com/awvwgk/xtb-logo/raw/master/xtb.svg :alt: xtb logo We are happy to release a new version of ``xtb`` with exciting new features. First of all, we improved the user-friendliness of the error messages in the geometry reader by adopting our `IO-library `__, which is already in wide use in `dftd4 `__, `gcp `__ and other projects. No more *invalid input provided* obscure error messages, but actual pointers on what went wrong with the input. .. code:: text Error: Conflicting lattice and cell groups --> struc.coord:37:1-5 | 35 | $lattice angs | -------- lattice first defined here : 37 | $cell angs | ^^^^^ conflicting cell group | We also improved the capability of existing geometry readers to keep up to date with the parent programs, for example we now support the ``$eht charge=0 unpaired=0`` line to set the system charge and number of unpaired electrons, which was added in a Turbomole 7.5. Furthermore, we are happy to have now support for QChem molecule files (``.qchem``), FHI-aims geometry inputs (``geometry.in``) and QCSchema formatted JSON (``.json``). Other new features in this release are the preliminary ONIOM calculator to combine GFNn-xTB and GFN-FF with DFT or the new inspection feature for the GFN-FF topology via the ``wrtopo`` option. This release also includes several important bugfixes for the GFN-FF, the numerical hessian evaluation, overflow fixes and many others. Many thanks to Christian Hölzer (`@hoelzerC `__), Albert Katbashev (`@Albkat `__), Jeroen Koopman (`@JayTheDog `__), Hagen Neugebauer (`@haneug `__), Felix Pultar (`@pultar `__), Thomas Rose (`@Thomas3R `__), Jordy Schifferstein (`@Jordy-prog `_), Marcel Stahn (`@MtoLStoN `__) for contributing to this version of ``xtb``. Find the complete release notes `here `__.