Self-consistent field method

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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.

Because this is a form of 'ab initio' quantum chemistry, it can be one of the most CPU intensive computational chemistry algorithms. Calculations of this type are therefore usually reserved for small to medium-sized molecules on typical desktop computers as of 2004. More powerful research workstations are capable of SCF calculations on larger and more complex molecules, however the required time is highly dependent upon the chosen basis set, as with all ab initio methods. Software packages used include GAUSSIAN, Molcas, NWChem, MOLPRO, and GAMESS. Freely available are MPQC and Psi3.

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