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    26 repositories

    • psi4

      Public
      Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
      chemistryphysicscomputational-chemistryquantum-chemistrypythonc-plus-plus
      C++
      •
      GNU Lesser General Public License v3.0
      •463•1.1k•363•63•Updated Jul 24, 2025Jul 24, 2025

    • psi4docs

      Public
      built Sphinx html documentation for Psi4
      HTML
      •0•1•0•5•Updated Jul 23, 2025Jul 23, 2025

    • sphinx-psi-theme

      Public
      Sphinx theme (extension to cloud) for Psi4 documentation
      Python
      •
      GNU Lesser General Public License v3.0
      •0•0•0•1•Updated Jun 20, 2025Jun 20, 2025

    • gau2grid

      Public
      Fast computation of a gaussian and its derivative on a grid.
      pythoncnumpygridcollocations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •18•30•4•0•Updated Jun 16, 2025Jun 16, 2025

    • psicode-hugo-website

      Public
      Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
      HTML
      •13•1•0•1•Updated Jun 9, 2025Jun 9, 2025

    • psi4meta

      Public
      tools for managing Psi4
      Shell
      •
      GNU General Public License v2.0
      •6•7•0•0•Updated Jun 7, 2025Jun 7, 2025

    • gdma

      Public
      Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
      quantum-chemistry
      Fortran
      •
      GNU General Public License v2.0
      •2•5•2•0•Updated Apr 11, 2025Apr 11, 2025

    • PsiCon2020

      Public
      materials from PsiCon 2020
      Jupyter Notebook
      •7•2•0•0•Updated Jan 17, 2024Jan 17, 2024

    • psi4numpy

      Public
      Combining Psi4 and Numpy for education and development.
      computational-chemistryscipypythontutorialnumpypsi
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •167•371•10•7•Updated Jan 8, 2024Jan 8, 2024

    • dkh

      Public
      Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
      quantum-chemistryrelativistic
      Fortran
      •
      GNU Lesser General Public License v3.0
      •0•1•0•0•Updated May 18, 2023May 18, 2023

    • docker-expt

      Public
      Dockerfile
      •0•0•0•0•Updated May 13, 2023May 13, 2023

    • psi4attic

      Public
      Curiosities and wonders from Psi's past
      C++
      •1•0•0•1•Updated Apr 22, 2023Apr 22, 2023

    • psi3

      Public
      Psi3 source code.
      C++
      •
      GNU General Public License v2.0
      •3•1•0•0•Updated Dec 20, 2021Dec 20, 2021

    • psi4media

      Public
      logos, pictures, posters for the Psi4 project
      PostScript
      •1•0•1•0•Updated Apr 9, 2021Apr 9, 2021

    • iomp5md

      Public
      place to stash libiomp5md.lib for Windows
      0•0•0•0•Updated Feb 19, 2021Feb 19, 2021

    • psi4webmo

      Public
      integrating Psi4 with WebMO
      Perl
      •1•2•7•0•Updated May 9, 2019May 9, 2019

    • PsiCon2018

      Public
      talks and documents from the 2018 developers' meeting at GT
      1•0•0•0•Updated Nov 22, 2018Nov 22, 2018

    • libxc

      Public archive
      DEPRECATED since Psi4 v1.3 in favor of https://gitlab.com/libxc/libxc --- Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake
      C
      •
      Mozilla Public License 2.0
      •1•0•0•0•Updated Jul 17, 2018Jul 17, 2018

    • python3statement.github.io

      Public
      CSS
      •
      Other
      •121•0•0•0•Updated Jun 27, 2018Jun 27, 2018

    • libefp

      Public archive
      Parallel implementation of the Effective Fragment Potential (EFP) method
      C
      •
      Other
      •16•0•2•0•Updated Sep 4, 2017Sep 4, 2017

    • psi4archive

      Public
      Archive for beta1, beta2, beta3, beta4, beta5, 1.0 Psi4 (see https://github.com/psi4/psi4 for active development)
      C++
      •
      Other
      •1•1•0•0•Updated May 27, 2017May 27, 2017

    • erd

      Public
      AcesIII electron repulsion integrals
      quantum-chemistry
      Fortran
      •
      GNU General Public License v2.0
      •0•6•2•0•Updated May 9, 2017May 9, 2017

    • psi4pasture

      Public
      deprecated modules still buildable upon request
      C++
      •
      GNU General Public License v2.0
      •1•0•2•0•Updated Mar 1, 2017Mar 1, 2017

    • psi2

      Public
      Psi2 source code.
      Fortran
      •0•1•0•0•Updated Nov 8, 2016Nov 8, 2016

    • psi1

      Public
      The original Psi 1.0 release from the 1980s.
      0•0•0•0•Updated Nov 8, 2016Nov 8, 2016

    • GTFock

      Public
      Massively Parallel Direct Fock Builder
      C
      •
      GNU General Public License v2.0
      •2•2•0•0•Updated Oct 19, 2016Oct 19, 2016