DFTB+

General purpose quantum chemical code for molecular calculations

Description & Use:

DFTB+ (authors: B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim) is a general, multipurpose quantum mechanical package used for performing molecular electronic structure calculations. 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). Because the DFTB methods need parameters (Slater-Koster files), to provide all the programs features to be available offline, it was necessary to pack the Slater-Koster files to the app installer directly. Please note that the Slater-Koster files are distributed for free in homepage

https://dftb.org/parameters/download

only under the condition that all the works resulting from their use will contain the original citations included in the individual sets distributions.

IMPORTANT !!!

Although this app is composed of open-source codes and resources, licenses for some components (e.g. Slater-Koster files) 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 DFTB+ 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.

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

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

List of used third-party software:

ACPDFVIEW, ANDROID SHELL, BLAS, DFTB+, DFTD4, GRAPHVIEW, LAPACK, MCTC-LIB, MSTORE, MULTICHARGE, OPENBABEL, OPENBLAS, OPSIN, PYTHON, S-DFTD3, TBLITE, TEST-DRIVE, TOML-F, X11-BASIC.

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