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    30 repositories

    • gpu4pyscf

      Public
      A plugin to use Nvidia GPU in PySCF package
      gpu
      Cuda
      •
      Apache License 2.0
      •53•270•53•10•Updated Feb 17, 2026Feb 17, 2026

    • pyscf

      Public
      Python module for quantum chemistry
      Python
      •
      Apache License 2.0
      •670•1.5k•227•13•Updated Feb 16, 2026Feb 16, 2026

    • pyscf-forge

      Public
      pyscf-forge is a staging ground for code that may be suitable for pyscf-core
      Python
      •
      Apache License 2.0
      •54•43•9•10•Updated Feb 15, 2026Feb 15, 2026

    • dispersion

      Public
      PySCF extensions for dispersion calculations
      Python
      •
      Apache License 2.0
      •6•6•0•0•Updated Feb 14, 2026Feb 14, 2026

    • pyscf.github.io

      Public
      PySCF website and documentation
      TeX
      •
      Apache License 2.0
      •86•38•15•1•Updated Feb 4, 2026Feb 4, 2026

    • properties

      Public
      Molecular and crystal electromagnetic properties
      Python
      •
      Apache License 2.0
      •13•24•4•0•Updated May 5, 2025May 5, 2025

    • pyscf-build-deps

      Public
      Dependent binaries for building PySCF pacakge
      1•3•0•0•Updated Nov 20, 2024Nov 20, 2024

    • mpi4pyscf

      Public
      MPI parallelization for PySCF
      Python
      •
      GNU General Public License v3.0
      •19•34•4•0•Updated Nov 1, 2024Nov 1, 2024

    • rt

      Public
      Python
      •
      Apache License 2.0
      •0•1•1•0•Updated Sep 18, 2024Sep 18, 2024

    • pyscf-tblis

      Public
      A wrapper to call TBLIS functions
      Python
      •
      Apache License 2.0
      •4•5•0•1•Updated Jul 8, 2024Jul 8, 2024

    • dmrgscf

      Public
      DMRG and DMRGSCF
      Python
      •
      Apache License 2.0
      •9•15•1•2•Updated Mar 8, 2024Mar 8, 2024

    • shciscf

      Public
      An interface to SHCI program Dice developed by Sharma group
      Python
      •
      Apache License 2.0
      •13•9•4•0•Updated Jan 26, 2024Jan 26, 2024

    • semiempirical

      Public
      Semi-empirical methods for PySCF
      Python
      •
      Apache License 2.0
      •7•8•0•0•Updated Dec 19, 2023Dec 19, 2023

    • pyscfcli

      Public
      PySCF cli tools
      Python
      •
      Apache License 2.0
      •2•8•3•0•Updated Nov 16, 2023Nov 16, 2023

    • pyscf.github.io-v1

      Public
      PySCF website
      HTML
      •
      Apache License 2.0
      •0•3•0•4•Updated Apr 12, 2023Apr 12, 2023

    • dftd3

      Public
      DFT-D3 interface
      Python
      •
      Apache License 2.0
      •5•12•0•0•Updated Apr 3, 2023Apr 3, 2023

    • fciqmc

      Public
      An interface to run FCIQMC program NECI developed by Booth group
      Python
      •
      Apache License 2.0
      •2•7•0•0•Updated Mar 21, 2023Mar 21, 2023

    • icmpspt

      Public
      MPS perturbation
      Python
      •
      Apache License 2.0
      •2•3•0•0•Updated Mar 21, 2023Mar 21, 2023

    • nao

      Public
      Numerical atomic orbital based methods
      Python
      •
      Apache License 2.0
      •2•8•0•0•Updated May 23, 2022May 23, 2022

    • naive-hci

      Public
      A naive implementation of heat-bath selected CI
      C
      •
      Apache License 2.0
      •4•6•1•0•Updated Apr 25, 2022Apr 25, 2022

    • qsdopt

      Public
      Python
      •
      Apache License 2.0
      •3•4•0•0•Updated Feb 24, 2022Feb 24, 2022

    • cornell-shci

      Public
      An interface to the SHCI program developed by Umrigar group at Cornell
      Python
      •
      Apache License 2.0
      •3•3•2•0•Updated Jan 27, 2022Jan 27, 2022

    • Block

      Public
      Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
      C
      •
      GNU General Public License v3.0
      •33•1•0•0•Updated Jul 23, 2021Jul 23, 2021

    • extension-template

      Public
      Template to create pyscf extensions
      Python
      •
      Apache License 2.0
      •4•2•0•0•Updated Jul 13, 2021Jul 13, 2021

    • mbd

      Public
      Many-Body van der Waals Interactions
      Python
      •
      Apache License 2.0
      •0•2•0•0•Updated May 4, 2021May 4, 2021

    • doci

      Public
      Doubly occupied configuration interaction
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated May 4, 2021May 4, 2021

    • libcint

      Public
      general GTO integrals for quantum chemistry
      C
      •
      BSD 2-Clause "Simplified" License
      •90•1•0•0•Updated Apr 13, 2019Apr 13, 2019

    • PySCF_Tutorial

      Public
      Jupyter Notebook
      •19•12•0•0•Updated Apr 16, 2018Apr 16, 2018

    • capi_example

      Public
      examples of C extension for python
      Python
      •3•3•0•0•Updated Sep 26, 2017Sep 26, 2017

    • spark4pyscf

      Public
      Parallelize pyscf with pyspark
      Python
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Mar 26, 2017Mar 26, 2017