Skip to content

Latest commit

 

History

History
67 lines (50 loc) · 2.35 KB

README.rst

File metadata and controls

67 lines (50 loc) · 2.35 KB

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.