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@CCQC Center for Computational Quantum Chemistry

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    13 repositories

    • CMA_Benchmarker

      Public
      Code which automates Concordant Mode Approach (CMA) benchmarking to support rapid method development.
      Python
      •4•0•0•1•Updated Dec 13, 2024Dec 13, 2024

    • ConcordantModes

      Public
      The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•8•1•0•Updated Sep 4, 2024Sep 4, 2024

    • Quax

      Public
      Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •10•62•4•0•Updated Aug 21, 2024Aug 21, 2024

    • PES-Learn

      Public
      Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •16•66•14•1•Updated Aug 15, 2024Aug 15, 2024

    • optavc

      Public
      Parallel finite difference optimization and hessians from arbitrary single point energies
      Python
      •8•5•7•1•Updated Aug 12, 2024Aug 12, 2024

    • cheMVP

      Public
      Vector graphic molecule viewer
      C++
      •10•7•6•0•Updated Aug 9, 2024Aug 9, 2024

    • MolSym

      Public
      I can't believe it's NonAbelian!
      Python
      •
      MIT License
      •6•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • ccqc.github.io

      Public
      Research group website for Henry F. Schaefer III, director of the Center of Computational Quantum Chemistry, a part of the Department of Chemistry at the University of Georgia.
      researchchemistryquantumugatheoreticalccqc
      Ruby
      •4•0•0•1•Updated Nov 21, 2023Nov 21, 2023

    • summer-program

      Public
      Repository for all summer program related programs
      quantum-chemistrypython
      Python
      •34•44•0•0•Updated May 30, 2023May 30, 2023

    • extrap

      Public
      Simple CBS extrapolation & utility script for creating focal point tables.
      Python
      •
      MIT License
      •1•0•0•0•Updated Aug 27, 2020Aug 27, 2020

    • sedre

      Public
      A lightweight parser for computational quantum chemistry
      Python
      •
      MIT License
      •1•0•1•0•Updated Mar 26, 2020Mar 26, 2020

    • pesplot

      Public
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 18, 2020Mar 18, 2020

    • janus

      Public
      Python library for adaptive QM/MM methods
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •9•26•3•1•Updated Feb 10, 2020Feb 10, 2020