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- Spin_contamination abstract "In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable. In particular, they are not eigenfunctions of the total spin-squared operator, Ŝ2, but can formally be expanded in terms of pure spin states of higher multiplicities (the contaminants).".
- Spin_contamination wikiPageID "18860338".
- Spin_contamination wikiPageLength "10223".
- Spin_contamination wikiPageOutDegree "26".
- Spin_contamination wikiPageRevisionID "618590597".
- Spin_contamination wikiPageWikiLink Antisymmetrization_operator.
- Spin_contamination wikiPageWikiLink Antisymmetrizer.
- Spin_contamination wikiPageWikiLink Atomic_orbital.
- Spin_contamination wikiPageWikiLink Category:Computational_chemistry.
- Spin_contamination wikiPageWikiLink Category:Quantum_chemistry.
- Spin_contamination wikiPageWikiLink Computational_chemistry.
- Spin_contamination wikiPageWikiLink Density_functional_theory.
- Spin_contamination wikiPageWikiLink Doublet_state.
- Spin_contamination wikiPageWikiLink Eigenfunction.
- Spin_contamination wikiPageWikiLink Eigenfunctions.
- Spin_contamination wikiPageWikiLink Electron.
- Spin_contamination wikiPageWikiLink Hartree–Fock.
- Spin_contamination wikiPageWikiLink Hartree–Fock_method.
- Spin_contamination wikiPageWikiLink Kohn–Sham_equations.
- Spin_contamination wikiPageWikiLink Lagrange_multiplier.
- Spin_contamination wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- Spin_contamination wikiPageWikiLink Löwdin_annihilator.
- Spin_contamination wikiPageWikiLink Molecular_Hamiltonian.
- Spin_contamination wikiPageWikiLink Multiplicity_(chemistry).
- Spin_contamination wikiPageWikiLink Møller–Plesset_perturbation_theory.
- Spin_contamination wikiPageWikiLink Quantum_chemistry_computer_programs.
- Spin_contamination wikiPageWikiLink Restricted_open-shell_Hartree–Fock.
- Spin_contamination wikiPageWikiLink Singlet_state.
- Spin_contamination wikiPageWikiLink Slater_determinant.
- Spin_contamination wikiPageWikiLink Spin-orbital.
- Spin_contamination wikiPageWikiLink Spin_(physics).
- Spin_contamination wikiPageWikiLink Triplet_state.
- Spin_contamination wikiPageWikiLink Unrestricted_Hartree–Fock.
- Spin_contamination wikiPageWikiLink Wave_function.
- Spin_contamination wikiPageWikiLinkText "Spin contamination".
- Spin_contamination wikiPageWikiLinkText "contaminated".
- Spin_contamination wikiPageWikiLinkText "spin contamination".
- Spin_contamination hasPhotoCollection Spin_contamination.
- Spin_contamination wikiPageUsesTemplate Template:Reflist.
- Spin_contamination subject Category:Computational_chemistry.
- Spin_contamination subject Category:Quantum_chemistry.
- Spin_contamination type Mechanic.
- Spin_contamination comment "In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable.".
- Spin_contamination label "Spin contamination".
- Spin_contamination sameAs Contamination_de_spin.
- Spin_contamination sameAs m.04gjv6c.
- Spin_contamination sameAs Q2995435.
- Spin_contamination sameAs Q2995435.
- Spin_contamination wasDerivedFrom Spin_contamination?oldid=618590597.
- Spin_contamination isPrimaryTopicOf Spin_contamination.