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1. libresponse libresponse Public

   Forked from LambrechtLab/libresponse

   A library for solving (linear) response equations in quantum chemistry

   C 1 1

2. pymolresponse pymolresponse Public

   Molecular frequency-dependent response properties for arbitrary operators

   Python 9 3

3. cclib/cclib cclib/cclib Public

   Parsers and algorithms for computational chemistry logfiles

   Python 336 168

4. psi4/psi4numpy psi4/psi4numpy Public

   Combining Psi4 and Numpy for education and development.

   Jupyter Notebook 345 159

5. boys boys Public

   Multiple algorithms for calculating the Boys function

   Rust

6. rchem rchem Public

   Ab initio quantum chemistry in Rust from scratch

   Rust 11