dftbplus-step 2021.2.3

dftbplus_step

DFTB+ Step

A plug-in for DFTB+ in a SEAMM flowchart

• Free software: BSD-3-Clause

• Developer Documentation: https://dftbplus-step.readthedocs.io

• User Documentation: https://molssi-seamm.github.io

Features

This plug-in to the SEAMM environment provides an interface to the DFTB+ quantum mechanical simulation software package. DFTB+ lets you do quantum mechanical simulations similar to 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.

This plug-in currently supports

• 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

0.1 (2020-11-19)

• First release on PyPI.