This project is a port of the dftd4 project
to C++ and provides the D4(EEQ)-ATM method.
This project is build with meson, to setup and perform a build run:
meson setup _build
meson compile -C _buildRun the test suite with:
meson test -C _build --print-errorlogs- E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
- E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222
- E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
DFT-D4 is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
DFT-D4 is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.
The files include/dftd_cblas.h and
include/dftd_matrix.h
contain code adapted from the ORCA quantum chemistry program,
which is developed by the group of Prof. Frank Neese at the Max-Planck-Institut für Kohlenforschung,
Mülheim an der Ruhr and FAccTs GmbH. ORCA is licensed by the
Max-Planck-Institut für Kohlenforschung and FAccTs GmbH.
The inclusion of ORCA code in these files is done with the explicit permission of the ORCA developers. This code remains subject to the licensing terms of ORCA, which allow free academic use but require a separate license for industrial or commercial use.
For reuse or licensing of the code in dftd_cblas.h and dftd_matrix.h, please contact
the ORCA team at the Max-Planck-Institut für Kohlenforschung (https://orcaforum.kofo.mpg.de/)
or FAccTs GmbH. (https://www.faccts.de/).