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- Multi-configurational_self-consistent_field abstract "Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond breaking situations). It uses a linear combination of configuration state functions (CSF) or configuration determinants to approximate the exact electronic wavefunction of an atom or molecule. In an MCSCF calculation, the set of coefficients of both the CSFs or determinants and the basis functions in the molecular orbitals are varied to obtain the total electronic wavefunction with the lowest possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function) and Hartree–Fock (where there is only one determinant but the molecular orbitals are varied).MCSCF wave functions are often used as reference states for Multireference configuration interaction (MRCI) or multi-reference perturbation theories like complete active space perturbation theory (CASPT2). These methods can deal with extremely complex chemical situations and, if computing power permits, may be used to reliably calculate molecular ground- and excited states if all other methods fail.".
- Multi-configurational_self-consistent_field wikiPageID "2066262".
- Multi-configurational_self-consistent_field wikiPageLength "7288".
- Multi-configurational_self-consistent_field wikiPageOutDegree "21".
- Multi-configurational_self-consistent_field wikiPageRevisionID "691499949".
- Multi-configurational_self-consistent_field wikiPageWikiLink Atomic_orbital.
- Multi-configurational_self-consistent_field wikiPageWikiLink Category:Electronic_structure_methods.
- Multi-configurational_self-consistent_field wikiPageWikiLink Charlotte_Froese_Fischer.
- Multi-configurational_self-consistent_field wikiPageWikiLink Chemical_bond.
- Multi-configurational_self-consistent_field wikiPageWikiLink Complete_active_space.
- Multi-configurational_self-consistent_field wikiPageWikiLink Complete_active_space_perturbation_theory.
- Multi-configurational_self-consistent_field wikiPageWikiLink Configuration_interaction.
- Multi-configurational_self-consistent_field wikiPageWikiLink Configuration_state_function.
- Multi-configurational_self-consistent_field wikiPageWikiLink Density_functional_theory.
- Multi-configurational_self-consistent_field wikiPageWikiLink Douglas_Hartree.
- Multi-configurational_self-consistent_field wikiPageWikiLink Hartree–Fock_method.
- Multi-configurational_self-consistent_field wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- Multi-configurational_self-consistent_field wikiPageWikiLink Molecular_orbital.
- Multi-configurational_self-consistent_field wikiPageWikiLink Multireference_configuration_interaction.
- Multi-configurational_self-consistent_field wikiPageWikiLink Quantum_chemistry.
- Multi-configurational_self-consistent_field wikiPageWikiLink Valence_bond_theory.
- Multi-configurational_self-consistent_field wikiPageWikiLink Vladimir_Fock.
- Multi-configurational_self-consistent_field wikiPageWikiLink Wave_function.
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "CASSCF (complete active space SCF)".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "CASSCF".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "MCHF".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "MCSCF".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "Multi-Configurational Hartree–Fock".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "Multi-configurational self-consistent field".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "RAS".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "RASSCF".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "a new state-averaged, quadratically convergent (MC-SCF) method".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "complete active space SCF (CASSCF)".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "configurations".
- Multi-configurational_self-consistent_field wikiPageWikiLinkText "multi-configurational self-consistent field".
- Multi-configurational_self-consistent_field wikiPageUsesTemplate Template:Cite_book.
- Multi-configurational_self-consistent_field wikiPageUsesTemplate Template:Electronic_structure_methods.
- Multi-configurational_self-consistent_field wikiPageUsesTemplate Template:Reflist.
- Multi-configurational_self-consistent_field subject Category:Electronic_structure_methods.
- Multi-configurational_self-consistent_field hypernym Method.
- Multi-configurational_self-consistent_field type Software.
- Multi-configurational_self-consistent_field type Mechanic.
- Multi-configurational_self-consistent_field type Method.
- Multi-configurational_self-consistent_field type Redirect.
- Multi-configurational_self-consistent_field comment "Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond breaking situations).".
- Multi-configurational_self-consistent_field label "Multi-configurational self-consistent field".
- Multi-configurational_self-consistent_field sameAs Q2266294.
- Multi-configurational_self-consistent_field sameAs Método_CASSCF.
- Multi-configurational_self-consistent_field sameAs Champ_multi-configurationnel_auto-cohérent.
- Multi-configurational_self-consistent_field sameAs Metodo_MCSCF.
- Multi-configurational_self-consistent_field sameAs m.06jqxt.
- Multi-configurational_self-consistent_field sameAs Q2266294.
- Multi-configurational_self-consistent_field sameAs 多组态自洽场方法.
- Multi-configurational_self-consistent_field wasDerivedFrom Multi-configurational_self-consistent_field?oldid=691499949.
- Multi-configurational_self-consistent_field isPrimaryTopicOf Multi-configurational_self-consistent_field.