This is the offical repository of the xtb
program package developed by the Grimme group in Bonn.
Statically linked binaries (Intel Compiler 17.0.7) can be found at the latest release page. There is also a version of the shared library, which requires the Math Kernel Library and additional Intel specific libraries to be installed.
To compile xtb
from source install Intel Parallel Studio 17 or later.
We are using meson
as build system and require you to install a fairly new version like 0.49 or newer.
To use the default backend of meson
you have to install ninja
version 1.5 or newer.
export FC=ifort CC=icc
meson setup build_intel --buildtype release --optimization=2
ninja -C build_intel test
Make sure the testsuite is running without errors.
xtb
is routinely compiled with Intel Parallel Studio 17 on our clusters in Bonn,
but we have not tried to compile it on either OSX or Windows so far.
It is also possible to compile xtb
with GCC (version 8), but we recommend to use binaries compiled with Intel.
To install the xtb
binaries to /usr/local
use (might require sudo
)
ninja -C build_intel install
For a local installation (or if you want to pack a release), modify the configuration by using
meson configure build_intel --prefix=/
DESTDIR=$HOME/.local ninja -C build_intel install
The build system will generate configuration files in $DESTDIR/share/xtb
to
be sourced in your .bashrc
or .cshrc
which will make xtb
and the
parameter files available. Also a pkg-config file is generated to make
xtb
available in other projects as dependency.
The xtb
documentation is hosted at read-the-docs.
See our contributing guidelines.
for GFN-xTB:
- S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
- C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
- P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1
for DFT-D4:
- 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
for sTDA-xTB:
- S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605
in the mass-spec context:
- V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b
for metadynamics refer to:
- S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143
xtb
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.
xtb
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.