Introduction¶
Sparrow is a code for fast semiemprical quantum chemical calculations. It provides the following methods:
MNDO
AM1
RM1
PM3
PM6
non-SCC DFTB (DFTB0)
DFTB2
DFTB3
Sparrow can calculate electronic energies as well as nuclear gradients and Hessians.
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 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. The specific Zenodo reference is given separately with each 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.
User Manual¶
The user manual(s) are available for download as PDF files.