CCL: releasing xtb and dftd4 on github



 Sent to CCL by: "Sebastian  Ehlert" [ehlert-.-thch.uni-bonn.de]
 Dear CCL'ers,
 we recently decided to publish the source code of our extended tight binding
 (xtb) program and our implementation of the DFT-D4 dispersion correction under
 the GNU Lesser General Public License. The source code is hosted at https://github.com/grimme-lab.
 The extended tight binding program provides the geometry, frequency and
 non-covalent interaction (GFN) parametrisations of the tight binding
 Hamiltonians GFN1-xTB (JCTC 2017) and GFN2-xTB (JCTC 2019) and a preliminary
 version of the new GFN0-xTB (https://doi.org/10.26434/chemrxiv.8326202.v1). All
 parametrisations consistently cover the entire periodic system up to Z=86 and
 include a continuum solvation model (GBSA) for common solvents.
 We also implemented an efficient scheme for geometry optimizations in
 approximate normal coordinates (ANCs) tailored for the high speed of the
 underlying semiempirical electronic structure methods allowing for fast and
 reliable geometry optimizations of several hundreds to thousands of atoms.
 Both xtb and dftd4 implement a C-API to allow other software to seamlessly
 interface with our methods without the need of parsing IO. A Python wrapper
 implementing an interface to the Atomic Simulation Environment (ASE) is also
 available.
 On behalf of the Grimme group,
 Sebastian
 --
 Sebastian Ehlert
 Mulliken Center for Theoretical Chemistry
 Institut fr Physikalische und Theoretische Chemie
 Universitt Bonn, Beringstr. 4, D-53115 Bonn
 Mail: ehlert[]thch.uni-bonn.de
 Tel.: +49-228/7360466
 Room: 2.005