Skip to content

Latest commit

 

History

History
150 lines (102 loc) · 5.32 KB

README.md

File metadata and controls

150 lines (102 loc) · 5.32 KB
Raw

Geometrical Counter-Poise Correction

LGPL-3.0-or-later Latest Version CI DOI DOI codecov

Installation

A statically linked binary distribution for Linux platforms is available at the latest release tag.

Conda package

Conda Version

This project is packaged for the conda package manager and available on the conda-forge channel. To install the conda package manager we recommend the miniforge installer. If the conda-forge channel is not yet enabled, add it to your channels with

conda config --add channels conda-forge

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

conda install gcp-correction

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

conda search gcp-correction --channel conda-forge

Now you are ready to use mctc-gcp.

Building from source

To build this project from the source code in this repository you need to have

  • a Fortran compiler supporting Fortran 2008
  • meson version 0.53 or newer
  • a build-system backend, i.e. ninja version 1.7 or newer

Setup a build with

meson setup _build

You can select the Fortran compiler by the FC environment variable, currently this project supports GCC and Intel compilers. To compile the project run

meson compile -C _build

You can run the projects testsuite with

meson test -C _build --print-errorlogs

If the testsuite passes you can install with

meson configure _build --prefix=/path/to/install
meson install -C _build

This might require administrator access depending on the chosen install prefix. Now you are ready to use mctc-gcp.

Usage

To calculate the geometrical counter poise correction use the mctc-gcp(1) program. For a Hartree-Fock calculation in split valence basis use

mctc-gcp coord -l hf/def2-svp

Similarly, other methods can be selected. Special levels are the “3c” methods hf-3c, pbeh-3c, hse-3c, b97-3c and r2scan-3c.

Periodic calculations can be performed by providing periodic input, like Vasp's POSCAR, riper coord file or supercell DFTB+ general format.

mctc-gcp POSCAR -l hse-3c

For more details look up the manual page.

Contributors

References

Please cite the GCP reference publication for work done with this program

  1. H. Kruse, S. Grimme J. Chem. Phys. 136, 154101 (2012). DOI: 10.1063/1.3700154
  2. For periodic GCP also cite: J. G. Brandenburg, M. Alessio, B. Civalleri, M. F. Peintinger, T. Bredow, S. Grimme J. Phys. Chem. A 117, 9282–9292 (2013). DOI: 10.1021/jp406658y

For the “3c” methods see:

  1. R. Sure, S. Grimme J. Comput. Chem. 34, 1672–1685 (2013). DOI: 10.1002/jcc.23317
  2. S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen J. Chem. Phys. 143, 054107 (2015). DOI: 10.1063/1.4927476
  3. J. G. Brandenburg, E. Caldeweyher, S. Grimme. Phys. Chem. Chem. Phys. 18, 15519–15523 (2016). DOI: 10.1039/C6CP01697A
  4. J. G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme J. Chem. Phys. 148, 064104 (2018). DOI: 10.1063/1.5012601
  5. S. Grimme, A. Hansen, S. Ehlert, J.-M. Mewes J. Chem. Phys. 154, 064103 (2021). DOI: 10.1063/5.0040021 ChemRxiv: 10.26434/chemrxiv.13333520.v2

License

This project is free software: you can redistribute it and/or modify it under the terms of the Lesser GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This project 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 Lesser GNU General Public License for more details.

Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this project by you, as defined in the Lesser GNU General Public license, shall be licensed as above, without any additional terms or conditions.