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@psi4

psi4

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  1. psi4 psi4 Public

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 1.1k 463

  2. psi4numpy psi4numpy Public

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 370 167

  3. psi1 psi1 Public

    The original Psi 1.0 release from the 1980s.

  4. psicode-hugo-website psicode-hugo-website Public

    Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)

    HTML 1 13

Repositories

Showing 10 of 26 repositories
  • psi4 Public

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    psi4/psi4’s past year of commit activity
    C++ 1,065 LGPL-3.0 463 364 72 Updated Jul 11, 2025
  • sphinx-psi-theme Public

    Sphinx theme (extension to cloud) for Psi4 documentation

    psi4/sphinx-psi-theme’s past year of commit activity
    Python 0 LGPL-3.0 0 0 1 Updated Jun 20, 2025
  • psi4docs Public

    built Sphinx html documentation for Psi4

    psi4/psi4docs’s past year of commit activity
    HTML 1 0 0 5 Updated Jun 16, 2025
  • gau2grid Public

    Fast computation of a gaussian and its derivative on a grid.

    psi4/gau2grid’s past year of commit activity
    Python 30 BSD-3-Clause 18 4 0 Updated Jun 16, 2025
  • psicode-hugo-website Public

    Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)

    psi4/psicode-hugo-website’s past year of commit activity
    HTML 1 13 0 1 Updated Jun 9, 2025
  • psi4meta Public

    tools for managing Psi4

    psi4/psi4meta’s past year of commit activity
    Shell 7 GPL-2.0 6 0 0 Updated Jun 7, 2025
  • gdma Public

    Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake

    psi4/gdma’s past year of commit activity
    Fortran 5 GPL-2.0 2 2 0 Updated Apr 11, 2025
  • PsiCon2020 Public

    materials from PsiCon 2020

    psi4/PsiCon2020’s past year of commit activity
    Jupyter Notebook 2 7 0 0 Updated Jan 17, 2024
  • psi4numpy Public

    Combining Psi4 and Numpy for education and development.

    psi4/psi4numpy’s past year of commit activity
    Jupyter Notebook 370 BSD-3-Clause 167 10 7 Updated Jan 8, 2024
  • dkh Public

    Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction

    psi4/dkh’s past year of commit activity
    Fortran 1 LGPL-3.0 0 0 0 Updated May 18, 2023
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