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pyscf
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examples\mcscf\16-density_fitting.py
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examples\dft\12-camb3lyp.py
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examples\mcscf\18-o2_spatial_spin_symmetry.py
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examples\agf2\01-simple_uagf2.py
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examples\mcscf\19-frozen_orbital.py
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examples\dft\24-custom_xc_functional.py
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examples\mcscf\21-active_space_symmetry.py
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examples\mcscf\41-state_average.py
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examples\mcscf\22-x2c.py
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examples\dft\30-ao_value_on_grid.py
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examples\agf2\03-photoemission_spectra.py
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examples\mcscf\40-customizing_hamiltonian.py
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examples\pbc\00-input_cell.py
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examples\nmr\crco6-nr-msc.py
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examples\mcscf\44-mcscf_active_space_hamiltonian.py
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.github\workflows\ci_linux\build_pyscf.sh
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.github\workflows\ci_macos\deps_apt.sh
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conda\build.sh
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examples\ao2mo\01-outcore.py
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examples\fci\33-rotate_wfn.py
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