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1. Distributed-CCDistributed-CCPublic

   Distributed implementation of high-order coupled-cluster methods

   Python 5 1

2. pyfrsocpyfrsocPublic

   A Python package for first-principles calculations of spin-orbit coupling (SOC) matrix elements and SOC contribution to zero-field splitting tensors

   Python 6 1

3. pyplpyplPublic

   A Python package for computing vibrationally resolved optical spectra of point defects, using atomic positions and phonons obtained from density functional theory (DFT) calculations

   Python 1 1

4. pyscf/pyscfpyscf/pyscfPublic

   Python module for quantum chemistry

   Python 1.7k 729

5. pyscf/pyscf-forgepyscf/pyscf-forgePublic

   pyscf-forge is a staging ground for code that may be suitable for pyscf-core

   Python 53 65

6. supporting_datasupporting_dataPublic

   Supporting data for publications

   Python 1