Basic HTML version of Foils prepared April 5 97

Foil 10 The Hartree-Fock (SCF) Method

From Overview of NPAC Research in Computational Chemistry Visit by CEWES Team -- Mar 25 1997. by David Bernholdt *
1 Each electron sees average field of other electrons
2 Iterative procedure to achieve a self-consistent field
3 Result is the familiar molecular orbital (MO) picture
4 Core of computation: construction of Fock matrix:
5 Fmn¬ Dls {2(mn|ls)-(ml|ns)}
6 (Gaussian) basis functions {cm} used to expand wave function
7 Integrals (mn|ls) are Coulomb repulsions of electrons in specific basis functions
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