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Hartree-Fock theory is fundamental to much of electronic structure theory.
It is the basis of molecular orbital (MO) theory, which posits that
each electron's motion can be described by a single-particle function
(orbital) which does not depend explicitly on the instantaneous
motions of the other electrons.
Many of you have probably learned about
(and maybe even solved problems with) Hückel MO theory, which
takes Hartree-Fock MO theory
as an implicit foundation and throws away most of the terms to make
it tractable for simple calculations. The ubiquity of orbital
concepts in chemistry is a testimony to the predictive power and
intuitive appeal of Hartree-Fock MO theory.
However, it is important to remember
that these orbitals are mathematical constructs which only approximate
reality. Only for the hydrogen atom (or other one-electron systems,
like He) are orbitals exact eigenfunctions of the full
electronic Hamiltonian. As long as we are content to consider molecules
near their equilibrium geometry, Hartree-Fock theory often provides a
good starting point for more elaborate theoretical methods which are
better approximations to the electronic Schrödinger equation (e.g.,
many-body perturbation theory, single-reference configuration interaction).
So...how do we calculate molecular orbitals using Hartree-Fock theory?
That is the subject of these notes; we will explain Hartree-Fock theory
at an introductory level.

** Next:** What Problem Are We
** Up:** Introduction to Hartree-Fock
** Previous:** Introduction to Hartree-Fock
David Sherrill
2002-05-30