loriab / dftd4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

DFT-D4 standalone program

Copied from https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4

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.

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

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, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.7430216

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

Bugs

please report all bugs with an example input and the used geometry, as well as the --verbose output to [email protected] or open an issue.