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## Roothaan equationsThe ## Additional recommended knowledgeThe method was developed independently by Clemens C. J. Roothaan and George G. Hall in 1951, and is thus sometimes called the Where F is the so-called Fock matrix, C is a matrix of coefficients, S is the overlap matrix of the basis functions, and ε is the (diagonal, by convention) matrix of orbital energies. In the case of an orthonormalised basis set the overlap matrix, S, reduces to the identity matrix. ## See also## References |

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