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Self-consistent field method

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This is an old revision of this page, as edited by Charles Matthews (talk | contribs) at 20:47, 6 May 2004 (fmt). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

The self-consistent field method is a numerical approximation algorithm for solving the Schrödinger equation for isolated molecules in the ground state. The interaction of a single electron in a many body problem with the remaining electrons is approximated by averaging it to resemble a two body interaction. In this way the total energy of a molecule can be obtained. Correlation energy is ignored in this method. Further developments of SCF are CASSCF and configuration interaction. Calculations of this type are normally perfomed on supercomputers, to date only powerful enough to predict properties of small molecules. Software packages used include Gaussian and MOLPRO

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