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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 wikiPageRevisionID "599511000".
- Multi-configurational_self-consistent_field hasPhotoCollection Multi-configurational_self-consistent_field.
- Multi-configurational_self-consistent_field subject Category:Electronic_structure_methods.
- Multi-configurational_self-consistent_field type Ability105616246.
- Multi-configurational_self-consistent_field type Abstraction100002137.
- Multi-configurational_self-consistent_field type Cognition100023271.
- Multi-configurational_self-consistent_field type ElectronicStructureMethods.
- Multi-configurational_self-consistent_field type Know-how105616786.
- Multi-configurational_self-consistent_field type Method105660268.
- Multi-configurational_self-consistent_field type PsychologicalFeature100023100.
- 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 "Champ multi-configurationnel auto-cohérent".
- Multi-configurational_self-consistent_field label "Metodo MCSCF".
- Multi-configurational_self-consistent_field label "Multi-configurational self-consistent field".
- Multi-configurational_self-consistent_field label "Método CASSCF".
- Multi-configurational_self-consistent_field label "多组态自洽场方法".
- 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 Q2266294.
- Multi-configurational_self-consistent_field sameAs Multi-configurational_self-consistent_field.
- Multi-configurational_self-consistent_field wasDerivedFrom Multi-configurational_self-consistent_field?oldid=599511000.
- Multi-configurational_self-consistent_field isPrimaryTopicOf Multi-configurational_self-consistent_field.