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@LCPQ Laboratoire de Chimie et Physique Quantiques

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    21 repositories

    • PTEROSOR

      Public
      ERC PTEROSOR website
      compchem
      HTML
      •0•2•0•0•Updated Nov 4, 2024Nov 4, 2024

    • PTEROSOR_endofterm_workshop

      Public
      Website of the final workshop related to the PTEROSOR project
      HTML
      •1•1•0•0•Updated Oct 30, 2024Oct 30, 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•26•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
      ddcidololocal-orbitalsmrci
      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
      JavaScript
      •
      BSD 3-Clause "New" or "Revised" License
      •3•7•0•0•Updated May 27, 2022May 27, 2022

    • trexio

      Public
      TREX I/O library
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •14•0•0•0•Updated Feb 23, 2022Feb 23, 2022

    • qmckl

      Public
      Quantum Monte Carlo Kernel Library
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •15•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
      dftchemistryocamlcomputational-chemistryzmqamazingwavefunctionfortranquantumquantum-chemistry-programs
      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 large fortran codes in the field of scientific high performance computing.
      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•0•0•0•Updated Apr 30, 2018Apr 30, 2018