DFT-D4 standalone program

This is a minimal standalone version of DFT-D4 providing the D4(EEQ)-ATM and D4(EEQ)-MBD methods.

Installing

To compile this version of DFT-D4 the following programs are needed (the number in parentheses specifies the tested versions).

gfortran (8.2.1) or ifort (17.0.7 or 18.0.3) compiler
meson (0.49.0) and ninja (1.8.2) as build system
asciidoc (8.6.10) to build the man-page

The program is build by

$ FC=ifort meson setup build && ninja -C build

The binary is found at build/dftd4 and is ready to use.

The man-page can be build by

$ asciidoc --doctype manpage --format manpage man1/dftd4.1.txt

By adding the directory to the MANPATH variable the documentation of DFT-D4 is accessable by man.

dftd4 as been successfully build using

ifort 19.0.3 with the MKL as linear algebra backend on Manjaro Linux 18.0
gfortran 8.3.0 with the MKL (19.0.3.199) as linear algebra backend on Manjaro Linux 18.0
gfortran 8.3.0 with LAPACK (3.8.0-2) and openBLAS (0.3.6-1) as linear algebra backend on Manjaro Linux 18.0

dftd4 could not be compiled with

gfortran 4 or older (missing Fortran 2003 standard)

Available Package

DFT-D4 is now also available for some package managers.

Arch User Repository (AUR)

Get the build file from the AUR and use makepkg (or your favorite wrapper) to build the package for pacman. dftd4 will be build with openBLAS backend, openMP and the most recent GCC.

The package build files are available here as submodules.

Conda-Forge

Installing dftd4 from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge

Once the conda-forge channel has been enabled, dftd4 can be installed with:

conda install dftd4

It is possible to list all of the versions of dftd4 available on your platform with:

conda search dftd4 --channel conda-forge

Usage

DFT-D4 is invoked by

$ dftd4 [options] <file>

where file is a valid xyz-file (coordinates in Ångström) or a Turbomole coord file containing only the $coord data group with coordinates in Bohr.

More information can be obtained from the manpage or by invoking the program intern help page with --help.

Examples

For a general D4 calculation to obtain C6 coefficients use

$ dftd4 coord

To calculate a dispersion correction for a PBE0 calculation use

$ dftd4 --func pbe0 coord

Note that, the --func option will try to make as much sense as possible from your input, by converting it internally to lowercase and ignoring most dashes or year number. The input b-p and BP86/def-TZVP are therefore equivalent.

To calculate the derivative of the dispersion energy use

$ dftd4 --func pbe0 --grad coord

This will write a Turbomole style gradient file or will try to augment an already present gradient file with the dispersion gradient.

For the D4(EEQ)-MBD method use

$ dftd4 --func pbe0 --mbd coord

Citation

Always cite:

Eike Caldeweyher, Christoph Bannwarth and Stefan Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth and Stefan Grimme, J. Chem Phys, 2019, 150, 154122. DOI: 10.1063/1.5090222 chemrxiv: 10.26434/chemrxiv.7430216

Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert and Stefan Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A chemrxiv: 10.26434/chemrxiv.10299428

Bugs

please report all bugs with an example input and the used geometry, as well as the --verbose output to Stefan Grimme or open an issue.

lkjoutlook/dftd4