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## Fock matrixIn quantum mechanics, the ## Additional recommended knowledgeIt is most often formed in computational chemistry when attempting to solve the Roothaan equations for an atomic or molecular system. The Fock matrix is actually an approximation to the true Hamiltonian operator of the quantum system. It includes the effects of electron-electron repulsion only in an average way. Importantly, because the Fock operator is a one-electron operator, it does not include the electron correlation energy. The Fock matrix is defined by the where: is the Fock operator for the is the core Hamiltonian for the *n*
is the total number of orbitals in the system (equal to UNIQ19b50e422c8f0149-math-00000005-QINU, where is the Coulomb operator, defining the repulsive force between the is the exchange operator, defining the effect of exchanging the two electrons. ## See also |

This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Fock_matrix". A list of authors is available in Wikipedia. |