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 (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.
Support and Contact
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
Third-Party Libraries Used
SCINE Sparrow makes use of the following third-party libraries:
User Manual
The user manuals are available for download as PDF files: