SEAMM Psi4 Plug-in
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/psi4_step/index.html
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!