Hartree-Fock

In computational physics and computational chemistry, the Hartree-Fock (HF) or self-consistent field (SCF) calculation scheme is a self-consistent iterative variational procedure to calculate the Slater determinant (or the molecular orbitals which it is made of) for which the expectation value of the electronic molecular Hamiltonian is minimum. Whilst it calculates the exchange energy exactly, it does not include the effect of electron correlation. The procedure is named after Douglas Hartree, who devised the self-consistent field method, and V. A. Fock, who demonstrated the rigour of Hartree's method and reformulated it into the matrix form used today. Expressed in a Slater-type or Gaussian-type basis set, the Hartree-Fock equation can be transformed into matrix form called Roothaan equations.

Related Topics:
Computational physics - Computational chemistry - Iterative - Variational - Slater determinant - Molecular orbitals - Expectation value - Electronic molecular Hamiltonian - Electron correlation - Douglas Hartree - V. A. Fock - Slater-type - Gaussian-type - Basis set - Roothaan equations

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