gaussian-step 2023.2.26.1

A SEAMM plugin for A SEAMM plug-in for Gaussian

SEAMM Gaussian Plug-in

A SEAMM plug-in for A SEAMM plug-in for Gaussian

• Free software: BSD-3-Clause

• Documentation: https://molssi-seamm.github.io/gaussian_step/index.html

• Code: https://github.com/molssi-seamm/gaussian_step

Features

• Please edit this section!

Acknowledgements

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

2023.2.26.1 Moved Gaussian output to output.txt

• Capturing stdout prevent users from seeing the output during a calculation. This fixes that.

2023.2.26 Initial version with energy and optimization

• Support running the energy or optimization with HF, DFT, MP2 and MP3 though testing has not yet been thorough.

• The DFT functional supported are at the moment limited.

2023.2.24

• Plug-in created using the SEAMM plug-in cookiecutter.