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pyscf
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A
examples\scf\53-dynamic_sz.py
 1 1
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examples\scf\54-fractional_occupancy.py
 1 1
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examples\scf\55-overload_convergence_criteria.py
2 1 -
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examples\scf\56-h2_symm_breaking.py
7 1 -
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examples\scf\70-background_and_hot_tuning.py
 2 1
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examples\scf\71-patch_scf_kernel.py
5 1 1
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examples\sgx\00-simple_sgx.py
 2 -
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examples\sgx\01-pscreen_large_mol.py
 1 -
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examples\solvent\00-scf_with_ddcosmo.py
 5 -
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examples\solvent\01-casscf_with_ddcosmo.py
 2 -
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examples\solvent\02-casci_with_ddcosmo.py
 2 -
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examples\solvent\03-ccsd_with_ddcosmo.py
 2 -
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examples\solvent\04-pe_potfile_from_pyframe.py
 2 -
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examples\solvent\04-scf_with_pe.py
 2 1
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examples\solvent\20-state_specific_casci.py
 1 1
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examples\solvent\21-tddft_equilibrium_solvation.py
 1 -
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examples\solvent\21-tddft_geomopt.py
 1 1
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examples\symm\30-guess_symmetry.py
 2 1
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examples\symm\31-symmetrize_space.py
 1 2
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examples\symm\32-symmetrize_natural_orbital.py
 1 1