# What are the steps of Hartree-Fock Theory?

Outline the steps involved in the Hartree–Fock method for the calculation of molecular electronic structure.

I understand the basics of HF, in that it does not account for electron correlation (neither non-dynamical or dynamical) but I do not understand what the question means by steps.

Are the steps of the HF method just those of the self-consistent procedure or is this something difference?

In addition, does Hartree-Fock account for the antisymmetry requirement or not? I have notes that say it does, because it uses a Slater determinant, but I also have notes that say DFT accounts for the antisymmetry neglected by HF.

• The SCF and HF are essentially the same, if you include specifying the nuclear coordinates/charges/#of e- and computing various integrals as part of the SCF. I have never heard of DFT including antisymmetry neglected by HF Dec 5 '19 at 16:53
• Hope this would be helpful: vergil.chemistry.gatech.edu/notes/hf-intro/hf-intro.pdf Dec 5 '19 at 17:07
• HF accounts for exchange correlation exactly. DFT is a whole other story, see some more here: Are there any full worked examples of DFT calculations? Dec 5 '19 at 17:58
• Martin is correct here, though the terminology around this issue is easy to get confused. Exchange accounts for a certain type of correlation (same spin electrons avoid being in the same place). A lot of authors call the energy added by post-Hartree Fock methods the correlation energy, which is mostly true because it accounts for the rest of the correlation (electrons moving in response to each other electron rather than their average potential), but exchange is still a form of correlation. Dec 5 '19 at 20:08
• For another phrasing of my previous comment, I would point you toward the second and third paragraphs of the "Atomic and Molecular Systems" section: en.m.wikipedia.org/wiki/Electronic_correlation Dec 6 '19 at 1:01

Yeah, I think it asks you to write the energy as expectation value, vary one orbital and get the Roothan equation. The Hartree Fock model is the extension of the Hartree model where the wavefunction was schematized by the following guess: $$$$\psi=\phi_{a}(1)\phi_{b}(2)...\phi_{n}(n)$$$$