model-chemistry-step 2026.6.28

A SEAMM plug-in for defining the model chemistry for subsequent steps

SEAMM Model Chemistry Plug-in

A SEAMM plug-in for defining the model chemistry for subsequent steps

• Free software: BSD-3-Clause

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

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

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

2026.6.28 – Basis-set selection

• Added a basis-set field to the dialog for levels of theory that use a basis (HF, DFT, MP2, coupled cluster), using the shared Basis Set Exchange picker (choose elements on a periodic table, then a covering basis). It is hidden for methods that use no basis (semiempirical, forcefield, MLFF).

• The basis is the user’s free choice – any Basis Set Exchange basis (stored as ‘bse:NAME’), not just the few a program advertises. A level of theory is accepted as long as a program offers its type and method.

• The model-chemistry grammar accepts a ‘bse:’ prefix on the basis.

2026.6.22 (2026-06-22)

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