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

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
https://github.com/molssi-seamm/psi4_step

computational-chemistry computational-materials-science molssi molssi-seamm psi4

Last synced: about 1 month ago
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A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

• Host: GitHub
• URL: https://github.com/molssi-seamm/psi4_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-07-12T18:52:42.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2024-10-15T21:07:02.000Z (2 months ago)
• Last Synced: 2024-10-17T07:51:56.323Z (2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm, psi4
• Language: Python
• Homepage:
• Size: 5.63 MB
• Stars: 3
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

Awesome Lists containing this project

README

        
==================

SEAMM Psi4 Plug-in

==================

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   :target: https://github.com/molssi-seamm/psi4_step/pulls

   :alt: GitHub pull requests

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   :target: https://github.com/molssi-seamm/psi4_step/actions

   :alt: Build Status

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   :target: https://codecov.io/gh/molssi-seamm/psi4_step

   :alt: Code Coverage

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   :target: https://github.com/molssi-seamm/psi4_step/security/code-scanning

   :alt: Code Quality

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   :target: https://molssi-seamm.github.io/psi4_step/index.html

   :alt: Documentation Status

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   :target: https://pyup.io/repos/github/molssi-seamm/psi4_step/

   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/psi4_step.svg

   :target: https://pypi.python.org/pypi/psi4_step

   :alt: PyPi VERSION

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_.

.. _tables: https://molssi-seamm.github.io/table_step/index.html

Acknowledgements

----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov