@@ -12,29 +12,29 @@ package.
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Examples
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========
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- :download : `examples/gto/00-input_mole.py < /../examples/gto/00-input_mole.py > `
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- :download : `examples/gto/01-input_geometry.py < /../examples/gto/01-input_geometry.py > `
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- :download : `examples/gto/02-dump_input.py < /../examples/gto/02-dump_input.py > `
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- :download : `examples/gto/03-ghost_atom.py < /../examples/gto/03-ghost_atom.py > `
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- :download : `examples/gto/04-input_basis.py < /../examples/gto/04-input_basis.py > `
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- :download : `examples/gto/05-input_ecp.py < /../examples/gto/05-input_ecp.py > `
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- :download : `examples/gto/06-load_mol_from_chkfile.py < /../examples/gto/06-load_mol_from_chkfile.py > `
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- :download : `examples/gto/07-nucmod.py < /../examples/gto/07-nucmod.py > `
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- :download : `examples/gto/09-apply_scf.py < /../examples/gto/09-apply_scf.py > `
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- :download : `examples/gto/10-atom_info.py < /../examples/gto/10-atom_info.py > `
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- :download : `examples/gto/11-basis_info.py < /../examples/gto/11-basis_info.py > `
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- :download : `examples/gto/12-serialization.py < /../examples/gto/12-serialization.py > `
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- :download : `examples/gto/13-symmetry.py < /../examples/gto/13-symmetry.py > `
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- :download : `examples/gto/20-ao_integrals.py < /../examples/gto/20-ao_integrals.py > `
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- :download : `examples/gto/20-ao_integrals_sph_to_spinor.py < /../examples/gto/20-ao_integrals_sph_to_spinor.py > `
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- :download : `examples/gto/20-soc_ao_integrals.py < /../examples/gto/20-soc_ao_integrals.py > `
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- :download : `examples/gto/20-soc_ecp.py < /../examples/gto/20-soc_ecp.py > `
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- :download : `examples/gto/21-concatenate_molecules.py < /../examples/gto/21-concatenate_molecules.py > `
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- :download : `examples/gto/22-range_separated_coulomb.py < /../examples/gto/22-range_separated_coulomb.py > `
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- :download : `examples/gto/23-orbitals_cart2sph.py < /../examples/gto/23-orbitals_cart2sph.py > `
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- :download : `examples/gto/24-ao_value_on_grid.py < /../examples/gto/24-ao_value_on_grid.py > `
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- :download : `examples/gto/25-multipole-integrals.py < /../examples/gto/25-multipole-integrals.py > `
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- :download : `examples/gto/30-read_molpro_orb.py < /../examples/gto/30-read_molpro_orb.py > `
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+ * :source : `examples/gto/00-input_mole.py `
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+ * :source : `examples/gto/01-input_geometry.py `
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+ * :source : `examples/gto/02-dump_input.py `
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+ * :source : `examples/gto/03-ghost_atom.py `
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+ * :source : `examples/gto/04-input_basis.py `
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+ * :source : `examples/gto/05-input_ecp.py `
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+ * :source : `examples/gto/06-load_mol_from_chkfile.py `
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+ * :source : `examples/gto/07-nucmod.py `
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+ * :source : `examples/gto/09-apply_scf.py `
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+ * :source : `examples/gto/10-atom_info.py `
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+ * :source : `examples/gto/11-basis_info.py `
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+ * :source : `examples/gto/12-serialization.py `
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+ * :source : `examples/gto/13-symmetry.py `
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+ * :source : `examples/gto/20-ao_integrals.py `
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+ * :source : `examples/gto/20-ao_integrals_sph_to_spinor.py `
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+ * :source : `examples/gto/20-soc_ao_integrals.py `
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+ * :source : `examples/gto/20-soc_ecp.py `
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+ * :source : `examples/gto/21-concatenate_molecules.py `
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+ * :source : `examples/gto/22-range_separated_coulomb.py `
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+ * :source : `examples/gto/23-orbitals_cart2sph.py `
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+ * :source : `examples/gto/24-ao_value_on_grid.py `
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+ * :source : `examples/gto/25-multipole-integrals.py `
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+ * :source : `examples/gto/30-read_molpro_orb.py `
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Input
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=====
@@ -164,7 +164,7 @@ Basis parser supports "Ghost" atom::
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mol.basis = {'GHOST': gto.basis.load('cc-pvdz', 'O'), 'H': 'sto3g'}
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More examples of ghost atoms in input can be found in
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- :download : `examples/gto/03-ghost_atom.py < /../examples/gto/03-ghost_atom.py >`
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+ :source : `examples/gto/03-ghost_atom.py `.
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Like the requirements of geometry input, you can use atomic symbol
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(case-insensitive) or the atomic nuclear charge, as the keyword of the
@@ -214,13 +214,13 @@ stuttgart
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============ ========================
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ECP parameters can be specified directly in input script using NWChem format.
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- Examples of ECP input can be found in :download : `examples/gto/05-input_ecp.py `.
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+ Examples of ECP input can be found in :source : `examples/gto/05-input_ecp.py `.
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Spin-orbit ECP integrals can be evaluated using PySCF integral driver. However,
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SO-ECP is not automatically applied to any methods in current version. It needs
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to be added to core Hamiltonian as shown in example
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- :download : `examples/gto/20-soc_ecp.py ` and
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- :download : `examples/scf/44-soc_ecp.py `.
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+ :source : `examples/gto/20-soc_ecp.py ` and
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+ :source : `examples/scf/44-soc_ecp.py `.
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PySCF provides the following SOC-ECPs
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============ ========================
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