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1. cclib/cclib cclib/cclib Public

   Parsers and algorithms for computational chemistry logfiles

   Python 391 174

2. psi4/psi4numpy psi4/psi4numpy Public

   Combining Psi4 and Numpy for education and development.

   Jupyter Notebook 387 168

3. pymolresponse pymolresponse Public

   Molecular frequency-dependent response properties for arbitrary operators

   Python 11 3

4. boys boys Public

   Multiple algorithms for calculating the Boys function

   Rust 4

5. rchem rchem Public

   Ab initio quantum chemistry in Rust from scratch

   Rust 14

6. dissertation dissertation Public

   PhD dissertation

   TeX