CCL: releasing xtb and dftd4 on github
- From: "Sebastian Ehlert"
- Subject: CCL: releasing xtb and dftd4 on github
- Date: Tue, 1 Oct 2019 15:10:57 -0400
Sent to CCL by: "Sebastian Ehlert" [ehlert-.-thch.uni-bonn.de]
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
On behalf of the Grimme group,
Mulliken Center for Theoretical Chemistry
Institut fr Physikalische und Theoretische Chemie
Universitt Bonn, Beringstr. 4, D-53115 Bonn