DFTD3 (deprecated)

NOTE: This library is deprecated and is not developed or maintained any more. Please use the simple-dftd3 library instead.

This is a repackaged version of the DFTD3 program 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)

Compilation

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.

Credits

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.

License

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.