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


Keywords
SEAMM, plug-in, flowchart, Psi4, DFT, quantum, chemistry, CCSD, computational-chemistry, computational-materials-science, molssi, molssi-seamm
License
BSD-3-Clause
Install
pip install psi4-step==2024.3.17

Documentation

SEAMM Psi4 Plug-in

GitHub pull requests Build Status Code Coverage Code Quality Documentation Status Updates for Dependencies PyPi VERSION

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.