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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/
H A D02-dump_input.py
H A D03-ghost_atom.py
H A D01-input_geometry.py
H A D07-nucmod.py
H A D00-input_mole.py
H A D04-input_basis.py
H A D06-load_mol_from_chkfile.py
H A D09-apply_scf.py
H A D11-basis_info.py
H A D24-ao_value_on_grid.py
H A Dh_sto3g.dat
H A D12-serialization.py
H A D20-soc_ecp.py
H A D22-range_separated_coulomb.py
H A D23-orbitals_cart2sph.py
H A D31-basis_set_exchange.py
H A D05-input_ecp.py
H A D10-atom_info.py
H A D13-symmetry.py
H A D20-ao_integrals.py
H A D20-ao_integrals_sph_to_spinor.py
H A D20-soc_ao_integrals.py
H A D21-concatenate_molecules.py
H A D25-multipole-integrals.py
H A D30-read_molpro_orb.py