dftbplus-step 2022.9.15

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

DFTB+ Step

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 Density Functional based Tight Binding 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.

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

History

2020.12.2 (2 December 2020)

• First release of a working version on PyPI.

2021.2.3 (3 February 2021)

• Internal Release

  • Compatible with the enhance version of MolSystem classes.

2021.2.10 (10 February 2021)

• Updated the README file to give a better description.

• Updated the short description in setup.py to work with the new installer.

• Added keywords for better searchability.