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Searched
+path:examples +path:gto
(Results
1 – 25
of
25
) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/
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02-dump_input.py
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03-ghost_atom.py
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01-input_geometry.py
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07-nucmod.py
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00-input_mole.py
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04-input_basis.py
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06-load_mol_from_chkfile.py
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09-apply_scf.py
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11-basis_info.py
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24-ao_value_on_grid.py
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h_sto3g.dat
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12-serialization.py
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20-soc_ecp.py
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22-range_separated_coulomb.py
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23-orbitals_cart2sph.py
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31-basis_set_exchange.py
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05-input_ecp.py
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10-atom_info.py
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13-symmetry.py
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20-ao_integrals.py
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20-ao_integrals_sph_to_spinor.py
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20-soc_ao_integrals.py
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21-concatenate_molecules.py
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25-multipole-integrals.py
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30-read_molpro_orb.py