From owner-chemistry $#at#$ ccl.net Tue Oct 1 16:39:00 2019 From: "Sebastian Ehlert ehlert**thch.uni-bonn.de" To: CCL Subject: CCL: releasing xtb and dftd4 on github Message-Id: <-53854-191001151100-28348-7Mgo2aT3iMT5YMceT/JWxg],[server.ccl.net> X-Original-From: "Sebastian Ehlert" Date: Tue, 1 Oct 2019 15:10:57 -0400 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