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psi4

79 followers
http://psicode.org

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psi4 psi4 Public

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

C++ 1.1k 479
psi4numpy psi4numpy Public

Combining Psi4 and Numpy for education and development.

Jupyter Notebook 380 168
psi1 psi1 Public

The original Psi 1.0 release from the 1980s.
psicode-hugo-website psicode-hugo-website Public

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

HTML 1 14

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All C C++ CSS Dockerfile Fortran HTML Jupyter Notebook Perl PostScript Python Shell

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Showing 10 of 26 repositories

psi4docs Public
built Sphinx html documentation for Psi4

psi4/psi4docs’s past year of commit activity

HTML 1 0 0 5 Updated Dec 21, 2025
psi4 Public
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4/psi4’s past year of commit activity

C++ 1,116 LGPL-3.0 479 365 66 Updated Dec 21, 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 14 0 1 Updated Dec 5, 2025
psi3 Public
Psi3 source code.

psi4/psi3’s past year of commit activity

C++ 2 GPL-2.0 3 0 0 Updated Nov 10, 2025
psi4meta Public
tools for managing Psi4

psi4/psi4meta’s past year of commit activity

Shell 7 GPL-2.0 6 0 0 Updated Oct 24, 2025
gau2grid Public
Fast computation of a gaussian and its derivative on a grid.

psi4/gau2grid’s past year of commit activity

Python 31 BSD-3-Clause 20 4 0 Updated Sep 26, 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
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 1 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 380 BSD-3-Clause 168 11 7 Updated Jan 8, 2024

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