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@LCPQ Laboratoire de Chimie et Physique Quantiques

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    22 repositories

    • PTEROSOR

      Public
      ERC PTEROSOR website
      compchem
      compchem
      HTML
      •0•2•0•0•Updated Dec 30, 2025Dec 30, 2025

    • PTEROSOR_endofterm_workshop

      Public
      Website of the final workshop related to the PTEROSOR project
      HTML
      •2•1•0•0•Updated Apr 14, 2025Apr 14, 2025

    • tccm-homeworks

      Public template
      Homework subjects and files for advanced computational techniques module
      GNU General Public License v2.0
      •39•0•0•0•Updated Nov 25, 2024Nov 25, 2024

    • yrm2024

      Public
      YRM Conference 2024
      HTML
      •0•2•0•0•Updated Jun 3, 2024Jun 3, 2024

    • MSQM

      Public
      Website of the Workshop on Model Systems in Quantum Mechanics
      TeX
      •0•0•0•0•Updated Jan 31, 2024Jan 31, 2024

    • Gen_Eq_TDCC

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Dec 28, 2023Dec 28, 2023

    • SimpleWick

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Dec 28, 2023Dec 28, 2023

    • qcmath

      Public
      Mathematica modules for electronic structure calculations
      Mathematica
      •
      GNU General Public License v3.0
      •2•37•0•0•Updated Aug 30, 2023Aug 30, 2023

    • spip2md

      Public
      SPIP to markdown
      Python
      •
      Other
      •0•0•0•0•Updated Jun 23, 2023Jun 23, 2023

    • Cost_package

      Public
      MRCI (MR-SDCI, DDCI), localization or optimization of orbitals
      dololocal-orbitalsmrci
      dololocal-orbitalsmrciddci
      GNU General Public License v3.0
      •2•4•1•0•Updated Apr 25, 2023Apr 25, 2023

    • DEHam

      Public
      Double Exchange Hamiltonian Complete Version
      C
      •
      GNU General Public License v2.0
      •4•1•0•1•Updated Feb 23, 2023Feb 23, 2023

    • template_hugo_workshop

      Public template
      Template for workshop web pages with Hugo
      HTML
      •0•0•0•0•Updated Sep 19, 2022Sep 19, 2022

    • QUESTDB_website

      Public
      Web application to explore the QUEST database
      quantum-chemistryphotochemistry
      quantum-chemistryphotochemistry
      JavaScript
      •
      BSD 3-Clause "New" or "Revised" License
      •4•8•0•0•Updated May 27, 2022May 27, 2022

    • trexio

      Public
      TREX I/O library
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •22•0•0•0•Updated Feb 23, 2022Feb 23, 2022

    • qmckl

      Public
      Quantum Monte Carlo Kernel Library
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •16•0•0•0•Updated Feb 22, 2022Feb 22, 2022

    • gdr_nbody_2021

      Public
      2021 Meeting of the GDR NBODY
      HTML
      •2•1•0•0•Updated Jan 18, 2022Jan 18, 2022

    • quantum_package

      Public archive
      Set of quantum chemistry programs and libraries
      dftchemistryfortran
      dftchemistryfortranquantumocamlcomputational-chemistryzmqamazingquantum-chemistry-programswavefunction
      Fortran
      •
      GNU General Public License v2.0
      •35•44•0•1•Updated Dec 19, 2020Dec 19, 2020

    • ocamlmpi

      Public
      OCaml/MPI interface
      OCaml
      •
      Other
      •12•0•0•0•Updated Jan 13, 2020Jan 13, 2020

    • EMSL_Basis_Set_Exchange_Local

      Public
      Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
      Python
      •
      MIT License
      •6•2•0•0•Updated Jul 27, 2018Jul 27, 2018

    • EZFIO

      Public
      The Easy Fortran I/O library generator
      Python
      •
      GNU General Public License v2.0
      •2•2•0•0•Updated Jun 5, 2018Jun 5, 2018

    • irpf90

      Public
      IRPF90 is a Fortran90 preprocessor written in Python for programming using the Implicit Reference to Parameters (IRP) method. It simplifies the development of l…
      Python
      •
      GNU General Public License v2.0
      •5•0•0•0•Updated May 2, 2018May 2, 2018

    • resultsFile

      Public
      Python interface to read output files of quantum chemistry programs
      Python
      •
      GNU General Public License v2.0
      •0•1•0•0•Updated Apr 30, 2018Apr 30, 2018
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