Term: multiconfiguration SCF method
https://doi.org/10.1351/goldbook.MT07075

Definition:
Configuration-interaction method in which simultaneous optimization of both the shapes of molecular orbitals and contributions from different electronic configurations is carried out by using the variational method.

Note: The MCSCF method with a large enough set of configurations allows a better estimation of the non-dynamic @C01349@ than the conventional CIS, CID, and CISD methods.

Related Terms:
1) correlation energy (http://doi.org/10.1351/goldbook.C01349).

Source: PAC, 2007, 79, 293. 'Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)' on page 372 (https://doi.org/10.1351/pac200779030293)

Citation: 'multiconfiguration SCF method' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.MT07075

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