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  1. pyscf-forge pyscf-forge Public

    Forked from pyscf/pyscf-forge

    SJQ fork of pyscf-forge

    Python

  2. pyscf/pyscf-forge pyscf/pyscf-forge Public

    pyscf-forge is a staging ground for code that may be suitable for pyscf-core

    Python 38 39

  3. JiashuLiang/GPUChem JiashuLiang/GPUChem Public

    A Quantum Chemistry package to run on GPU

    C++ 5 1

  4. RateTheory/PVMC RateTheory/PVMC Public

    Repo containing scripts for running PVMC and analyzing results

    Python 1

  5. RateTheory/HVMC RateTheory/HVMC Public

    Method that utilizes variety-based matrix completion to recover projected Hessian eigenvalues constituting the minimum energy path of a reaction

    Python

  6. finite-size-effects finite-size-effects Public

    Repository for methods used to correct finite-size errors in quantum chemistry calculations with periodic boundary conditions

    Python