Multi-configurational self-consistent field
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 c
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- enMulti-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 c
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- enMulti-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.
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- Atomic orbitals
- Category:Electronic structure methods
- Charlotte Froese Fischer
- Chemical bond
- Complete active space
- Complete active space perturbation theory
- Configuration interaction
- Configuration state function
- Density functional theory
- Douglas Hartree
- Hartree–Fock
- Hartree–Fock method
- Molecular orbitals
- Multireference configuration interaction
- Nitric oxide
- Quantum chemistry
- Quantum chemistry computer programs
- Valence bond theory
- Vladimir Fock
- Wavefunction
- Yakov Frenkel
- SameAs
- 292xW
- Champ multi-configurationnel auto-cohérent
- m.06jqxt
- Método CASSCF
- Metodo MCSCF
- Multi-configurational self-consistent field
- Q2266294
- Багатоконфігураційне самоузгоджене поле
- 多组态自洽场方法
- 多配置自己無撞着場
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- Category:Electronic structure methods
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- 7987
- Wikipage page ID
- 2066262
- Wikipage revision ID
- 1119158620
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- Template:Cite book
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