scine-sparrow 5.2.0

Open source semi-empirical quantum chemistry code

SCINE - Sparrow

Introduction

Sparrow is a code for fast semiempirical quantum chemical calculations. It provides the following methods:

• MNDO
• AM1
• RM1
• PM3
• PM6
• non-SCC DFTB (DFTB0)
• DFTB2
• DFTB3

Sparrow can calculate electronic energies, nuclear gradients and Hessians for the electronic ground state, as well as electronic vertical transition energies and the electronic transition dipoles.

License and Copyright Information

Sparrow is distributed under the BSD 3-clause "New" or "Revised" License. For more license and copyright information, see the file LICENSE.txt in the repository.

Installation and Usage

For instructions on how to install and use Sparrow as well as for a detailed documentation of the entire functionality of Sparrow, please consult the user manual found in the manual directory in the repository. Alternatively the manual can also be found on the official GitHub website, SCINE website and in the hosted documentation.

How to Cite

When publishing results obtained with Sparrow, please cite the corresponding release as archived on Zenodo <https://zenodo.org/record/3244105>_ (DOI 10.5281/zenodo.3244105; please use the DOI of the respective release).

In addition, we kindly request you to cite the following article when using Sparrow:

T. Husch, A. C. Vaucher, M. Reiher, "Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation", Int. J. Quantum Chem., 2018, 118, e25799.

Furthermore, when publishing results obtained with any SCINE module, please cite the following paper:

T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen, V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher, "SCINE—Software for chemical interaction networks", J. Chem. Phys., 2024, 160, 222501 (DOI 10.1063/5.0206974 <https://doi.org/10.1063/5.0206974>_).

Support and Contact

In case you should encounter problems or bugs, please write a short message to [e-mail].

Third-Party Libraries Used

SCINE Sparrow makes use of the following third-party libraries:

• Boost <https://www.boost.org/>_
• Cereal <https://uscilab.github.io/cereal/>_
• Eigen <http://eigen.tuxfamily.org>_
• Google Test <https://github.com/google/googletest>_
• pybind11 <https://github.com/pybind/pybind11>_
• yaml-cpp <https://github.com/jbeder/yaml-cpp>_