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1. optking optking Public

   optking: A molecular geometry optimization program

   Python 21 14

2. psi4numpy psi4numpy Public archive

   Forked from psi4/psi4numpy

   Combining Psi4 and Numpy for education and development.

   Jupyter Notebook

3. roa roa Public

   Tools to work with psi4 for vibrational Raman optical activity

   Python 4 3

4. psi4 psi4 Public

   Forked from psi4/psi4

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++

5. psi4/psi4 psi4/psi4 Public

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++ 1k 455

6. MolSSI/QCElemental MolSSI/QCElemental Public

   Periodic table, physical constants, and molecule parsing for quantum chemistry.

   Python 148 70