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
- Code: https://github.com/molssi-seamm/psi4_step
- 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.
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.