Get the current version of DFT-D3
How to compile
Extract all files into the same folder. Under unix, just run make, which should compile everything and output the program (dftd3) in the same folder if you have the Intel Fortran compiler. Otherwise, you will have to adapt the Makefile to your compiler.
If you prefer to compile manually, you need to include the files
dftd3.f and copyc6.f. The other necessary files (param and pars.f) will be included
automatically.
If you only want to update your coefficient file, make sure to delete all *.o files from the directory before compiling, otherwise the new coefficients will not be included in the code.
If you encounter any problems, feel free to contact us.
Download options
- Tarball of the current versions of the code and coefficient file (V3.2 Rev 0)
- For easier interfacing use the dftd3 library (kindly provided by Dr. Bálint Aradi, University Bremen)
- Current coefficient file (version from November 28th, 2012)
- Short documentation of the program
ATTENTION: Due to (now fixed) incompatibilities with the gfortran compiler, the current version of the coefficient file is NOT downwards compatible to older dftd3 (before May 4th, 2010) versions. We are sorry for any incovenience caused by this.
Changelog
| Date | Information | Version Number |
|---|---|---|
| June 14, 2016 | Revised damping variants D3M and D3M(BJ) of Sherrill and coworkers added. | V3.2 Rev 0 |
| October 22nd, 2015 | Small Bugfix: Removed the scaling of the threebody energy with s6 (relevant e.g. for double hybrids). | V3.1 Rev 1 |
| June 30th, 2014 | Improved gradient, analytical threebody gradient, consistent threebody cutoff, minor bugfixes, ".dftd3par.local" for reading new parameters | V3.1 Rev 0 |
| August 28th, 2013 | Bugfix for RPBE-D3(bj) Parameter, Bugfix for periodic threebody-energy (older versions have a error of ca. 5%), Cutoff for periodic threebody-energy set to 40 a.u. (21 Å) | V3.0 Rev 2 |
| May 23th, 2013 | Added Functional: HSE06, Small Bugfix | V3.0 Rev 1 |
| November 28th, 2012 | Added periodic boundary conditions (-pbc, see Manual), Added dftb3 parameters, Added consistent cutoffs, Improved gradient, Small Bugfix for large CN, dynamic memory allocation | V3.0 Rev 0 |
| August 26th, 2011 | Added Functional: HCTH120 | V2.1 Rev 6 |
| August 23th, 2011 | Revised zero-damping parameters for PBE0, PBEsol and oPBE | V2.1 Rev 5 |
| August 19th, 2011 | Small Bugfixes | V2.1 Rev 4 |
| August 11th, 2011 | Small Bugfixes | V2.1 Rev 3 |
| May 17th, 2011 | Cutoffs for large systems added, new manual available | V2.1 Rev 1 |
| December 20th, 2010 | Support for BJ-damping added, functionals added | V2.0 Rev 1 |
| July 2nd, 2010 | Xmol comment line read error fixed | V1.3 Rev 1 |