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Free Online Quantum Chemistry Textbooks

Quantum chemistry is the application of quantum mechanics for explaining and predicting chemical behaviors. Much of the field of study centers around the “Schrödinger equation for determining the energy levels of molecules and the molecules’ properties such as conductance, charge distribution, and reactivity”

This advanced chemistry subject falls under the umbrella of theoretical chemistry.

I was pleasantly surprised to find so many quality online materials that are being freely offered for students – I honestly didn’t think there would be so many quality textbooks available for chemistry students working at this level. The quantum chemistry textbooks listed here offer students alternative materials to standard print textbooks and a huge wealth of help for struggling students. Best of all, they are all available at not cost.

If you are an author, student or scholar who knows of any additional textbooks which I should include, please let me know.

List of Free Online Quantum Chemistry Textbooks

A Brief Review of Elementary Quantum Chemistry

Online quantum chemistry textbook written by C. David Sherrill, School of Chemistry and Biochemistry, Georgia Institute of Technology.

A Mathematical and computation review of Hartree-Fock SCF methods in Quantum Chemistry

Free online Hartree-Fock theory textbook written by Pablo Echenique and J.L. Alonso. Introductory work designed to be used by students needing to use quantum chemical methods in interdisciplinary applications.

An Introduction to Configuration Interaction Theory

C. David Sherrill, professor in the School of Chemistry and Biochemistry at the Georgia Institute of Technology is offering this free online quantum chemistry textbook to his students and the students of the world. Chapter Titles of An Introduction to Configuration Interaction Theory Online Textbook Introduction and Notation Fundamental Concepts The Variational Theorem Reducing the […]

An Introduction to Relativistic Electronic Structure Theory in Quantum Chemistry

Free online textbook written by C. Brian Kellogg, Center for Computational Quantum Chemistry, University of Georgia. Primary chapter titles include – The Dirac Equation, Dirac-Hartree-Fock Method, DHF-Based Correlated Methods, Two-Component Methods, Relativistic Effective Core Potentials and Relativistic Effects in Atoms.

Basis Sets in Quantum Chemistry

Course notes from professor Edward F. Valeev from a course delivered at Georgia Institute of Technology and Oak Ridge National Laboratory.

Molecular Electronic Structures: an Introduction

The abstract for this online textbook suggests that students should have a “reasonable familiarity with differential and integral calculus” and are “beginning a study of the physical description of chemical systems.” The book was written in 1980 by Carl J. Ballhausen and Harry B. Gray.

Nature of the Chemical Bond

From the site, “It is assumed that all students reading this material have had some course (e.g., the traditional semester of a junior-level physical chemistry course) presenting the basic elements of quantum mechanics with some treatment of the hydrogen atom, the harmonic oscillator, and angular momentum. This course will concentrate on the explanation of the […]

Notes on Quantum Chemistry

Notes written by Professor David Sherrill as a general resource on quantum mechanics and how it is used in chemistry. Materials suitable for high school students up to faculty teaching at the under-graduate level.

Quantum Chemistry

Online textbook, course syllabus and supplementary materials for University of Michigan course taught by Professor S.M. Blinder in 2002. As described by the website, “Students will solve the Shrodinger equation in 1-, 2-, and 3-dimensions for several problems of interest in chemistry, including the particle-in-a-box, harmonix oscillator, rigid rotor, and hydrogen atom. Further topics include […]

Quantum Mechanics in Chemistry

Part of a larger site about Theoretical Chemistry, Chemistry Professor Jack Simons from the University of Utah is offering free access to his online quantum mechanics textbook. It presents the basics of quantum mechanics and electronic structure theory and introduces molecular spectroscopy and molecular dynamics. The author assumes the reader will have a background in […]