Multi-configurational self-consistent field

Beschreibung

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Beschreibung

High Quality Content by WIKIPEDIA articles! 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).