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DFTB+ About DFTB+ Download Documentation Contact & Support Contribute External tools Developer pages DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical simulations similar to density functional theory but in an approximate way, typically gaining around two orders of magnitude in speed. (See About DFTB+ for further details.) You can use DFTB+ either as a standalone application or embed it into your own academic or commercial simulation package as a library . DFTB+ is free software licensed under the GNU Lesser General Public License . DFTB+ 23.1 released 2023-07-05 DFTB+ 23.1 had been released. The new release contains a few new features, among others the possibility to calculate non-adiabatic coupling vectors, and some minor bug fixes. DFTB+ 22.2 released 2022-12-20 The next stable release: DFTB+ 22.2 is out. This release contains a few new featu...
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