psi4-step 2022.11.18

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

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

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

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.

History

2022.11.18 – Added total charge and multiplicity to Psi4 input

2021.2.11 (11 February 2021)

• Updated the README file to give a better description.

• Updated the short description in setup.py to work with the new installer.

• Added keywords for better searchability.

2021.2.4 (4 February 2021)

• Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.

2020.12.5 (5 December 2020)

• Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.

2020.11.2 (2 November 2020)

• Updated to be compatible with the new command-line argument handling.

2020.9.28 (28 September 2020)

• Improved handling of results

  • Selection depends on both calculation and method.

  • Arrays can be stored in variables (but not tables!).

  • Multipoles gathered as arrays rather than a large number of scalars.

2020.8.1 (1 August 2020)

• Fixed minor bugs.

2020.7.3 (24 July 2020)

• Added control options for number of threads and amount of memory to use.

2020.7.2 (23 July 2020)

• First pass at specifying number of threads and amount of memory.

2020.7.1 (23 July 2020)

• Added substep for optimization.

2020.7.0 (21 July 2020)

• First release on PyPI of initial working version.