A SEAMM plug-in for Thermochemistry
Project description
SEAMM Thermochemistry Plug-in
A SEAMM plug-in for Thermochemistry
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/thermochemistry_step/index.html
Features
Please edit this section!
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib
- 2025.1.31: Add properties and other results.
Added ZPE, H, G, S, P, T, number of saddle point modes, and the transition states frequency (for transition states) to the results.
2024.12.22: First real release.
2024.10.17 (2024-10-17)
Plug-in created using the SEAMM plug-in cookiecutter.
Release history Release notifications | RSS feed
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