Multi-configuration SCF calculations
- 1 January 1968
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Symposia of the Faraday Society
- Vol. 2, 7-14
- https://doi.org/10.1039/sf9680200007
Abstract
In multi-configuration self-consistent field (MC SCF) calculations a many-configuration approximation to the wave function is optimized by variation of the orbitals. The equations satisfied by the optimum orbitals are formulated, along with a practicable method of numerical solution. Incidental problems arising in the computer implementation of MC SCF calculations are also discussed.Keywords
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