Basis Sets & Extrapolation of the Hartree-Fock 
Basis Sets & Extrapolation of the Hartree-Fock
by U of U / Jack Simons
Video Lecture 5 of 12
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Date Added: February 3, 2015

Lecture Description

Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies.

Course Index

Course Description

These lectures are intended to provide graduate students in chemistry and related fields, experimental chemists, and theoretical chemists specializing in other sub-disciplines with an introduction to the underpinnings of electronic structure theory. I have tried to present the material with a focus on physical and conceptual content while keeping the mathematical level appropriate to the broad audience just described. For those who want access to additional information at or a bit beyond the level of these lectures, I can recommend the following texts:

T. Helgaker, J. Olsen, and P. Jorgensen, Molecular Electronic Structure Theory, Wiley (2000). I think this is the best book to use as a source for further details about the methods introduced in these lectures.

J. Simons, and J. Nichols, Quantum Mechanics in Chemistry, Oxford University Press (1997);
J. Simons, An Introduction to Theoretical Chemistry, Cambridge University Press (2003). These two books are good at explaining the concepts underlying the equations, offer good physical pictures of what the theories contain, and make connections to experiments.

J. Simons, Energetic Principles of Chemical Reactions, Jones and Bartlett Publishers, Inc. (1983). This is a good source for making connections between electronic structure theory and reaction dynamics.

Other good sources are the web site, as well as that of the theoretical chemistry Summer School where lectures on electronic structure theory, dynamics, and statistical mechanics appear.
I hope you enjoy and benefit from these lectures and I wish you the very best in your own scholarly career.

- Dr. Simons (from official website:


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