pyscf

pyscf/pyscf

Python module for quantum chemistry

9 good first / help-wanted issues · Python · last activity Sep 14, 2025

1.4K stars 643 forks 1.4K watchers Python Apache License 2.0

9 Open Issues Need Help Last updated: Sep 14, 2025

Open Issues Need Help

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KCCSD inefficiency issue with multiple threads 7 days ago

help wanted need tests

1.4K

Python module for quantum chemistry

Python

Indices convention and consistency problems 7 days ago

help wanted

1.4K

Python module for quantum chemistry

Python

SOSCF (newton()) doesn't work with smearing 7 days ago

help wanted feature request

1.4K

Python module for quantum chemistry

Python

Can I use FCI solver as scanner to get the PES? 7 days ago

help wanted documentation

1.4K

Python module for quantum chemistry

Python

[UNEXPECTED BEHAVIOR] UCASCI + pcm_for_casci 7 days ago

help wanted

1.4K

Python module for quantum chemistry

Python

[BUG REPORT] Gamma point CCSD is slower than molecular CCSD 7 days ago

help wanted

1.4K

Python module for quantum chemistry

Python

[BUG REPORT] example mcscf/18-spatial_spin_symmetry fails 7 days ago

help wanted need tests

1.4K

Python module for quantum chemistry

Python

Estimated kinetic energy cutoff too large 7 days ago

help wanted

1.4K

Python module for quantum chemistry

Python

Number of thread control problem in conda-forge distribution 12 months ago

help wanted

1.4K

Python module for quantum chemistry

Python