https://github.com/molssi-seamm/dftbplus_step

A plug-in for DFTB+ in a SEAMM flowchart
https://github.com/molssi-seamm/dftbplus_step

computational-chemistry computational-materials-science dftb dftbplus molssi molssi-seamm

Last synced: about 2 months ago
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A plug-in for DFTB+ in a SEAMM flowchart

• Host: GitHub
• URL: https://github.com/molssi-seamm/dftbplus_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-11-19T10:37:21.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2024-04-24T21:53:14.000Z (9 months ago)
• Last Synced: 2024-04-25T22:01:52.974Z (9 months ago)
• Topics: computational-chemistry, computational-materials-science, dftb, dftbplus, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 47.3 MB
• Stars: 1
• Watchers: 3
• Forks: 3
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

        
==========

DFTB+ Step

==========

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Description

-----------

A SEAMM_ plug-in for DFTB+, a fast quantum mechanical simulation code.

This plug-in provides a graphical user interface (GUI) for setting up

simulations using `DFTB+`_ quantum mechanical simulation software

package. DFTB+ does quantum mechanical simulations similar to standard

density functional theory (DFT) for molecules, crystals and

materials. The simulations are carried out in an approximate way using

the **D**\ ensity **F**\ unctional based **T**\ ight **B**\ inding

method (DFTB), which is typically about two orders of magnitude faster

than traditonal DFT.

* Free software: BSD-3-Clause

* Documentation: https://molssi-seamm.github.io/dftbplus_step/index.html

Features

--------

* The selection and use of any of the parameter sets found at the

  `DFTB website`_.

* Single-point energy calculations

* Structural (geometry) optimization

At the moment the plug-in only handles molecular (non-periodic)

systems. Periodic systems will be added in an upcoming release.

.. _SEAMM: https://github.com/molssi-seamm

.. _DFTB+: https://dftbplus.org

.. _DFTB website: https://dftb.org

Credits

---------

This package was created with Cookiecutter_ and the

`molssi-seamm/cookiecutter-seamm-plugin`_ project template.

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the National Science Foundation under

award ACI-1547580

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

.. _MolSSI: https://molssi.org