Skip to content
Change the repository type filter

All

    Repositories list

    • PySCF website and documentation
      TeX
      Apache License 2.0
      8639152Updated Apr 24, 2026Apr 24, 2026
    • gpu4pyscf

      Public
      A plugin to use Nvidia GPU in PySCF package
      Cuda
      Apache License 2.0
      583006415Updated Apr 23, 2026Apr 23, 2026
    • pyscf

      Public
      Python module for quantum chemistry
      Python
      Apache License 2.0
      6891.6k22412Updated Apr 21, 2026Apr 21, 2026
    • pyscf-forge is a staging ground for code that may be suitable for pyscf-core
      Python
      Apache License 2.0
      574766Updated Apr 6, 2026Apr 6, 2026
    • PySCF extensions for dispersion calculations
      Python
      Apache License 2.0
      6600Updated Feb 17, 2026Feb 17, 2026
    • Molecular and crystal electromagnetic properties
      Python
      Apache License 2.0
      152661Updated May 5, 2025May 5, 2025
    • Dependent binaries for building PySCF pacakge
      1300Updated Nov 20, 2024Nov 20, 2024
    • mpi4pyscf

      Public
      MPI parallelization for PySCF
      Python
      GNU General Public License v3.0
      193540Updated Nov 1, 2024Nov 1, 2024
    • rt

      Public
      Python
      Apache License 2.0
      0110Updated Sep 18, 2024Sep 18, 2024
    • A wrapper to call TBLIS functions
      Python
      Apache License 2.0
      4501Updated Jul 8, 2024Jul 8, 2024
    • dmrgscf

      Public
      DMRG and DMRGSCF
      Python
      Apache License 2.0
      91512Updated Mar 8, 2024Mar 8, 2024
    • shciscf

      Public
      An interface to SHCI program Dice developed by Sharma group
      Python
      Apache License 2.0
      13940Updated Jan 26, 2024Jan 26, 2024
    • Semi-empirical methods for PySCF
      Python
      Apache License 2.0
      7800Updated Dec 19, 2023Dec 19, 2023
    • pyscfcli

      Public
      PySCF cli tools
      Python
      Apache License 2.0
      2830Updated Nov 16, 2023Nov 16, 2023
    • PySCF website
      HTML
      Apache License 2.0
      0304Updated Apr 12, 2023Apr 12, 2023
    • dftd3

      Public
      DFT-D3 interface
      Python
      Apache License 2.0
      51200Updated Apr 3, 2023Apr 3, 2023
    • fciqmc

      Public
      An interface to run FCIQMC program NECI developed by Booth group
      Python
      Apache License 2.0
      2700Updated Mar 21, 2023Mar 21, 2023
    • icmpspt

      Public
      MPS perturbation
      Python
      Apache License 2.0
      2300Updated Mar 21, 2023Mar 21, 2023
    • nao

      Public
      Numerical atomic orbital based methods
      Python
      Apache License 2.0
      2800Updated May 23, 2022May 23, 2022
    • naive-hci

      Public
      A naive implementation of heat-bath selected CI
      C
      Apache License 2.0
      4610Updated Apr 25, 2022Apr 25, 2022
    • qsdopt

      Public
      Python
      Apache License 2.0
      3400Updated Feb 24, 2022Feb 24, 2022
    • An interface to the SHCI program developed by Umrigar group at Cornell
      Python
      Apache License 2.0
      3320Updated 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
      33100Updated Jul 23, 2021Jul 23, 2021
    • Template to create pyscf extensions
      Python
      Apache License 2.0
      4200Updated Jul 13, 2021Jul 13, 2021
    • mbd

      Public
      Many-Body van der Waals Interactions
      Python
      Apache License 2.0
      0200Updated May 4, 2021May 4, 2021
    • doci

      Public
      Doubly occupied configuration interaction
      Python
      Apache License 2.0
      0100Updated May 4, 2021May 4, 2021
    • libcint

      Public
      general GTO integrals for quantum chemistry
      C
      BSD 2-Clause "Simplified" License
      93100Updated Apr 13, 2019Apr 13, 2019
    • Jupyter Notebook
      191200Updated Apr 16, 2018Apr 16, 2018
    • examples of C extension for python
      Python
      3300Updated Sep 26, 2017Sep 26, 2017
    • Parallelize pyscf with pyspark
      Python
      GNU General Public License v3.0
      1200Updated Mar 26, 2017Mar 26, 2017
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.