SEAMM Psi4 Plug-in

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A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

Features

  • About 100 methods supported, including HF, DFT, coupled-cluster, CI and MCSCF

  • About DFT functionals supported.

  • Wide range of basis sets.

  • Single-point energy.

  • Geometry optimization.

  • Second derivatives of the energy.

  • Results can be stored in flowchart variables or tables.

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 OAC-1547580 and CHE-2136142.

Development Team

  • Paul Saxe <psaxe@molssi.org> (Lead)

  • Why don’t you join the team? Become a contributor!

Versions of this Documentation