https://github.com/qcscine/sparrow

https://github.com/qcscine/sparrow

chemistry computational-chemistry quantum-chemistry

Last synced: 5 days ago
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• Host: GitHub
• URL: https://github.com/qcscine/sparrow
• Owner: qcscine
• License: bsd-3-clause
• Created: 2019-06-12T12:39:30.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-08-26T04:21:20.000Z (4 months ago)
• Last Synced: 2024-11-25T10:50:38.821Z (28 days ago)
• Topics: chemistry, computational-chemistry, quantum-chemistry
• Language: C++
• Homepage: https://scine.ethz.ch
• Size: 58.2 MB
• Stars: 79
• Watchers: 10
• Forks: 15
• Open Issues: 10
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.txt

Awesome Lists containing this project

README

        
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.

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 `_).

Support and Contact

-------------------

In case you should encounter problems or bugs, please write a short message

to [email protected].

Third-Party Libraries Used

--------------------------

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

- `Boost `_

- `Cereal `_

- `Eigen `_

- `Google Test `_

- `pybind11 `_

- `yaml-cpp `_