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1. psi4/psi4 psi4/psi4 Public

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

   C++ 1.2k 510

2. qcdb qcdb Public

   Databases and Interoperability in Quantum Chemistry

   Python 13 6

3. pylibefp pylibefp Public

   python wrapper to I. Kaliman's libefp for effective fragment potentials

   Python 2

4. MolSSI/QCElemental MolSSI/QCElemental Public

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

   Python 200 79