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

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.

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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.


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
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