multiconfiguration SCF method

https://doi.org/10.1351/goldbook.MT07075
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.
Source:
PAC, 2007, 79, 293. (Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)) on page 372 [Terms] [Paper]
Citation: 'multiconfiguration SCF method' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.MT07075 RIS BibTex EndNote
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Last revised: February 24, 2014