Published February 17, 2020
| Version v2.5.0
Software
Open
DFT-D4 release 2.5.0
Authors/Creators
- 1. University of Bonn, Mulliken Center for Theoretical Chemistry
Description
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems.
New Features in this release
- parameters for DFTB
- parameters for revDSD double hybrid functionals
- serialization of calculation results to JSON or TOML
Files
dftd4/dftd4-v2.5.0.zip
Files
(332.1 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:59d0e9283bab331c400cfb94e55ab029
|
332.1 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/dftd4/dftd4/tree/v2.5.0 (URL)
References
- 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, just accepted. DOI: 10.1039/D0CP00502A chemrxiv: 10.26434/chemrxiv.10299428