XTB

Popular semiempirical extended tight-binding program package

Description & Use:

XTB is a favourite general-purpose tight-binding code used for electronic structure investigations. Our application contains the XTB program along with the XTB4STDA, STDA executables for the electronic spectra modelling, and with QCxMS, PlotMS programs for calculating the custom MS spectra (slow). Together with OPSIN, OpenBABEL and X11-Basic interpreter the app enables performing of a desired calculation protocol starting from either the English IUPAC name, or SMILES string, or XYZ input structure, up to custom graphical output (e.g. spectra visualization). All the programs features are available offline.

License: GNU Lesser General Public License v3.0

App source code: https://github.com/alanliska/XTB

Contact:

Compilation of the source code for Android as well as the Android app development was done by Alan Liška ([email protected]) and Veronika Růžičková ([email protected]), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.

Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm

A brief list of used third-party software:

ACPDFVIEW (Bhuvaneshw), ANDROID SHELL (Jorrit "Chainfire" Jongma, JRummy Apps Inc.), BLAS, DFTD4 (Eike Caldeweyher, Christoph Bannwarth, Stefan Grimme, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Jan-Michael Mewes), DOCS (XTB, taken from: https://xtb-docs.readthedocs.io/en/latest/contents.html), GBSA parameters (please see XTB for authors), GRAPHVIEW (Jonas Gehring), LAPACK, MCTC-LIB (Sebastian Ehlert, Eisuke Kawashima, Marcel Stahn, Kjell Jorner and others - please see the source code page), MSTORE (Sebastian Ehlert, Kjell Jorner, Eisuke Kawashima), MULTICHARGE (Sebastian Ehlert, Eisuke Kawashima, Daniel Mejia-Rodriguez, Kjell Jorner), OPENBABEL (N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, G R Hutchison and others), OPSIN (Rich Apodaca, Albina Asadulina, Peter Corbett, Daniel Lowe - current maintainer, John Mayfield, Peter Murray-Rust, Noel O'Boyle, Mark Williamson), PLOTMS (Jeroen Koopman, Johannes Gorges, Sebastian Ehlert and others - please see the source code page), QCXMS (Jeroen Koopman, Sebastian Ehlert, Johannes Gorges), S-DFTD3 (Sebastian Ehlert, Robert Cohn, Eisuke Kawashima, Shirong Wang, Kjell Jorner and others - please see the source code page), STDA (Marc de Wergifosse, Shoubhik Maiti, Pierre Beaujean, Sebastian Ehlert and others - please see the source code page), TBLITE (Sebastian Ehlert, Daniel Mejia-Rodriguez, Marvin Friede, Zeyuan Tang, Hagen Neugebauer, Konstantin Karandashev and others - please see the source code page), TEST-DRIVE (Sebastian Ehlert, Jeremie Vandenplas, Christopher Howard), TOML-F (Sebastian Ehlert, Robert Cohn, Bálint Aradi, Asdrubal Lozada-Blanco, Rohit Goswami, Ben Hourahine, Emily Kahl, Daniel Mejia-Rodriguez, Kjell Jorner), X11-BASIC (Markus Hoffmann), XTB (C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, P. Shushkov, M. Stahn, H. Neugebauer, J.-M. Mewes, V. Asgeirsson, C. Bauer, J. Koopman), XTB4STDA (Sebastian Ehlert, Pierre Beaujean, Shoubhik Maiti, Jonathon Vandezande).

IMPORTANT !!!

Although this app is composed of open-source codes and resources, licenses for some components require the users to cite the original references when publishing the results. Please check all the licensing information under the buttons 'License' and 'About the app'.

All the users of the XTB app comply by downloading, installing and using it with all the licensing conditions of the individual software components and take the responsibility for keeping them.

More info on licenses & references - please refer to the licensing information inside of the app.