NOTE: This library is deprecated and is not developed or maintained any
more. Please use the simple-dftd3 library <https://dftd3.readthedocs.io>
_ instead.
This is a repackaged version of the DFTD3 program <http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3>
_
by S. Grimme and his coworkers.
The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. The source has been split into two parts:
A library with the core functionality. This can be directly used by third party applications wishing to calculate dispersion with the DFT-D3 approach.
Additional extensions which are necessary for the command line tool DFTD3 and the command line tool itself.
Updated dftd3 code to include refitted/modified zero- and BJ-damped D3 versions of Sherrill and coworkers (-bjm and -zerom) (Functionality corresponds to V3.2 Rev0)
Edit the file make.arch
to reflect your compiler and linker. Then you can
issue one of the following commands:
make lib
: to build the library libdftd3.a
and the necessary
module files (*.mod
) in the directory lib/
.
make dftd3
: to build the executable dftd3
in the directory prg/
.
make testapi
: to build a simple tester for the library (testapi
) in the
directory test/
. The source code of this tester demonstrates how the library
can be used by third party codes.
If you just issue make
, all three targets will be compiled.
When using the library or the dftd3 tool, please cite:
S. Grimme, J. Antony, S. Ehrlich and H. Krieg J. Chem. Phys, 132 (2010), 154104.
If BJ-damping is used
S. Grimme, S. Ehrlich and L. Goerigk J. Comput. Chem, 32 (2011), 1456-1465.
should be cited as well.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 1, or (at your option) any later version.