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  1. sokolov-group/prism sokolov-group/prism Public

    Python-based implementation of electronic structure theories for simulating spectroscopic properties

    Python 12 3

  2. sokolov-group/sqa_plus sokolov-group/sqa_plus Public

    Enhanced implementation of Second Quantization Algebra

    Python 7

  3. isGAMESS isGAMESS Public

    A script to automate calculation of inner-shell electronic excited states using IS-MCSCF method in GAMESS

    Python 1

  4. CompChemTools CompChemTools Public

    Personal scripts to simplify computational chemistry activities

    Mathematica 2 1

  5. theochem/PyCI theochem/PyCI Public

    A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

    C++ 18 9

  6. mqcomplab/Fanpy mqcomplab/Fanpy Public

    Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

    Python 8 4