Semiempirical Extended Tight-Binding Program Package

This is a forked repository of the xtb program package developed by the Grimme group in Bonn. The GFNFF and IO parts of the xtb program is modified to read *.top file (neighbor list with atom types) and to output bond/angle parameters. A pre-compiled binary is provided as ./pre-compiled_binary/xtb_noring_nooutput_nostdout_noCN.

Specifically, we built a new module, xtb_io_reader_top, to accept neighbor lists as input and store the neighbor list in topo%nb. And we modified xtb_gfnff_ini, xtb_gfnff_ini2, xtb_gfnff_rab, xtb_gfnff_setup to initialize newGFFCalculator with topo%nb (without relying on Cartesian coordinates of atoms (mol%xyz)). Additionally, instead of calculating the coordination number of atoms (cn(i)) with Cartesian coordinates of atoms, cn(i) is set to the normal coordination number of that atom type (param%normcn(mol%at(i))).

Installation

Statically linked binaries (Intel Compiler 18.0.2) 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. Bleeding edge releases of the latest source from this repository are available on the continuous release tag.

xtb is routinely compiled with Intel Parallel Studio 18 and newer on our clusters in Bonn. It is also possible to compile xtb with GCC (version 7.5 or newer), but we recommend to use binaries compiled with Intel. Successful builds on OSX with GCC via homebrew have been performed as well. The NVHPC compilers (version 20.9, 20.11) can be used to compile for CPU and GPU. To compile on Windows we recommend the MinGW toolchain (installable with MSYS2) or, if a POSIX environment is preferred, Cygwin. It has been reported that xtb can be compiled using Intel Fortran on Windows as well, but official support is not yet established.

This projects supports two build systems, meson and CMake. A short guide on the usage of each is given here, follow the linked instructions for a more detailed information (meson guide, CMake guide).

Meson

Using meson as build system requires you to install a fairly new version like 0.51 or newer. To use the default backend of meson you have to install ninja version 1.7 or newer.

export FC=ifort CC=icc
meson setup build --buildtype release --optimization 2
ninja -C build test

Make sure the testsuite is running without errors.

To install the xtb binaries to /usr/local use (might require sudo)

ninja -C build install

For more information on the build with meson see the instructions here.

CMake

The CMake build system requires both make and CMake to be installed, the latter has to be version 3.9 or newer.

Building xtb with CMake works with the following chain of commands:

cmake -B build -DCMAKE_BUILD_TYPE=Release
make -C build
make -C build test

To install the xtb binaries to /usr/local use (might require sudo)

make -C build install

For more detailed information on the build with CMake see the instructions here.

Conda

Installing xtb from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge

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

conda install xtb

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

conda search xtb --channel conda-forge

Documentation

The xtb documentation is hosted at read-the-docs.

Contributing

Please read our contributing guidelines before contributing to this project.

Contributors

We are developing this program to make our research possible. Many of the features that xtb has today have been added because there was a dire need for them and we had many contributors who made these features reality:

• P. Atkinson (@patrickatkinson)
• C. Bannwarth (@cbannwarth)
• F. Bohle (@fabothch)
• G. Brandenburg (@gbrandenburg)
• E. Caldeweyher (@f3rmion)
• M. Checinski
• S. Dohm (@thch-dohm)
• S. Ehlert (@awvwgk)
• S. Ehrlich
• I. Gerasimov (@FulgurIgor)
• S. Grimme (@stefangrimme)
• C. Hölzer (@hoelzerC)
• A. Katbashev (@Albkat)
• J. Koopman (@JayTheDog)
• C. Lavinge (@clavigne)
• S. Lehtola (@susilehtola)
• F. März
• M. Müller (@marcelmbn)
• F. Musil (@felixmusil)
• H. Neugebauer (@haneug)
• J. Pisarek
• C. Plett (@cplett)
• P. Pracht (@pprcht)
• F. Pultar (@pultar)
• J. Seibert (@liljay42)
• P. Shushkov
• S. Spicher (@sespic)
• M. Stahn (@MtoLStoN)
• M. Steiner (@steinmig)
• T. Strunk (@timostrunk)
• J. Stückrath (@jbstueckrath)
• T. Rose (@Thomas3R)
• J. Unsleber (@nabbelbabbel)

Contributors are listed in alphabetical order. Some contributions predate the GitHub release of this project and are not visible in the repository commit history. For the contributor data from the commit history since then look here.

Citations

General Reference to xtb and the implemented GFN methods:

• C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493

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 GFN-FF:

• S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665–15673 DOI: 10.1002/anie.202004239

for GBSA and ALPB implicit solvation:

• S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261 DOI: 10.1021/acs.jctc.1c00471

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
• E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A

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
• J. Koopman and S. Grimme, ACS Omega, 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011
• J. Koopman and S. Grimme, J. Am. Soc. Mass Spectrom., 2021, 32, 7, 1735-1751. DOI: 10.1021/jasms.1c00098

for metadynamics refer to:

• S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143

for SPH calculations refer to:

• S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701–1714. DOI: 10.1021/acs.jctc.0c01306

All references are available in bibtex format.

License

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.

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