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@ispg-group In sillico photochemistry group

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    Repositories list

    12 repositories

    • aiidalab-ispg

      Public
      ATMOSPEC: ab initio UV/vis spectroscopy for everyone
      Python
      •
      MIT License
      •6•10•55•7•Updated Sep 11, 2026Sep 11, 2026

    • openfms

      Public
      OpenFMS: ab initio multiple spawning for the masses
      quantum-chemistrynon-adiabatic-molecular-dynamics
      quantum-chemistrynon-adiabatic-molecular-dynamics
      Fortran
      •
      MIT License
      •3•12•19•2•Updated Aug 21, 2026Aug 21, 2026

    • harmonwig

      Public
      Harmonic Wigner sampling of molecules from ab initio QM calculations
      quantum-chemistry
      quantum-chemistry
      Python
      •
      MIT License
      •1•4•5•1•Updated Aug 4, 2026Aug 4, 2026

    • aiidalab-ispg-docker-stack

      Public
      Dockerfile for ATMOSPEC AiidaLab app
      Shell
      •
      MIT License
      •1•0•5•0•Updated Jul 29, 2026Jul 29, 2026

    • pydynpost

      Public
      Postprocessing tools for nonadiabatic molecular dynamics methods
      computational-chemistrypostprocessingnonadiabaticdynamics
      computational-chemistrypostprocessingnonadiabaticdynamics
      Python
      •
      MIT License
      •3•3•1•2•Updated Jul 19, 2026Jul 19, 2026

    • QuantumModelLib

      Public
      This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electr…
      Fortran
      •3•0•0•0•Updated Jun 22, 2026Jun 22, 2026

    • fms90-redux-manual

      Public
      Manual for the open source version of the fms90 code.
      TeX
      •0•0•0•0•Updated Apr 24, 2026Apr 24, 2026

    • best-practices-namd

      Public
      Best practices Guide on nonadiabatic molecular dynamics
      TeX
      •2•10•1•1•Updated Jan 22, 2026Jan 22, 2026

    • PyNEAppLES

      Public
      Tools for performing electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM).
      Python
      •
      MIT License
      •3•0•0•1•Updated May 19, 2025May 19, 2025

    • bagel

      Public
      Brilliantly Advanced General Electronic-structure Library
      C++
      •
      GNU General Public License v3.0
      •48•0•0•0•Updated Mar 31, 2025Mar 31, 2025

    • optimwidths

      Public
      Tool for calculating the Gaussian width parameters of AIMS
      Fortran
      •1•2•1•0•Updated Dec 6, 2023Dec 6, 2023

    • QUESTDB_website

      Public
      Web application to explore the QUEST database
      JavaScript
      •
      BSD 3-Clause "New" or "Revised" License
      •5•0•0•0•Updated May 27, 2022May 27, 2022
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