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It is always important to remember the context of a theory. HartreeFock
theory was developed to solve the
electronic Schrödinger equation
that results from the
timeindependent Schrödinger equation after invoking
the BornOppenheimer approximation. In atomic units, and with
denoting electronic and denoting nuclear
degrees of freedom, the electronic Schrödinger equation is

(1) 
or, in our previous more compact notation,
Recall from the BornOppenheimer approximation that
(plus or minus
, which we include here)
will give us the potential energy experienced by the nuclei.
In other words,
gives the potential energy
surface (from which we can get, for example, the equilibrium
geometry and vibrational frequencies).
That's one good reason why we want to solve the
electronic Schrödinger equation. The other is that the
electronic wavefunction
contains lots
of useful information about molecular properties such as
dipole (and multipole) moments, polarizability, etc.
Next: Motivation and the Hartree
Up: Introduction to HartreeFock
Previous: Introduction
David Sherrill
20020530