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This section contains free e-books and guides on Quantum Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.

Quantum Chemistry Books
Online Books
Undergraduate Quantum Chemistry

PDF | 388 Pages | English
This book describes the following topics: Introduction to quantum mechanics, Quantum mechanics of atoms, Quantum mechanics of molecules, Symmetry, Optical spectroscopy, Electronic spectroscopy, Magnetic Resonance Spectroscopy.

 
Lectures on Advanced Quantum Mechanics

Online | 149 Pages | English
This book explains the following topics: The Dirac Theory, Scattering Problems and Born Approximation, Field Theory, Examples of Quantized Field Theories, Free Particle Scattering Problems, General Theory of Free Particle Scattering and Scattering By a Static Potential.

 
Quantum Chemistry by Eric R. Bittner

PDF | 215 Pages | English
The purpose of this course is to provide a solid and mathematically rigorous tour through modern quantum mechanics. Topics covered includes: Waves and Wavefunctions, Postulates of Quantum Mechanics, Bound States of The Schroodinger Equation, Quantum Mechanics in 3D , Perturbation theory, Semi-Classical Quantum Mechanics, Many Body Quantum Mechanics.

 
Advanced Quantum Chemistry

PDF | 124 Pages | English
This book explains the following topics: Many-electron quantum mechanics, Exact and approximate wave functions, The Hartree–Fock theory, Configuration interaction, Coupled-cluster theory, Basis sets and molecular integrals, Accounting for the effects of special relativity, Second quantization and Performance of the electronic-structure models.

 
Quantum Chemistry I

Online | NA Pages | English
This note covers the following topics: Atoms and Photons, Waves and Particles, Quantum Mechanics of Some Simple Systems, Principles of Quantum Mechanics, Harmonic Oscillator, Angular Momentum, Hydrogen Atom, Helium Atom, Atomic Structure & the Periodic Law, Molecular Orbital Theory, Molecular Symmetry, Molecular Spectroscopy, Nuclear Magnetic Resonance.

 
Quantum Chemistry II

Online | NA Pages | English
This note covers the following topics: Survey of Classical Mechanics, Waves and Wavefunctions, Semi-Classical Quantum Mechanics, Postulates of Quantum Mechanics, Bound States of The Schrodinger Equation, Quantum Mechanics, Perturbation theory and Many Body Quantum Mechanics.

 
Computational Quantum Chemistry

Online | NA Pages | English
This note provides a thorough grounding in the main computational techniques used in modern quantum chemistry.

 
Introductory Quantum Mechanics I

Online | NA Pages | English
This lecture note written by Prof. Troy Van Voorhis covers the fundamental concepts of quantum mechanics: wave properties, uncertainty principles, Schrodinger equation, and operator and matrix methods.

 
Quantum Chemistry

Online | 410 Pages | English
This book covers the following topics: The Old Quantum Theory, Principles Of Classical Mechanics, Principles Op Quantum Mechanics, The Quantum Mechanics Of Some Simple Systems, The Hydrogen Atom, Atomic Structure, Group Theory, Electronic States Of Diatomic Molecules, Elements Op Quantum Statistical Mechanics, The Principles Of Molecular Spectroscopy.

 
Introductory Quantum Mechanics II

Online | NA Pages | English
This lecture note covers topics in time-dependent quantum mechanics, spectroscopy, and relaxation, with an emphasis on descriptions applicable to condensed phase problems and a statistical description of ensembles.

 
Nature of the Chemical Bond

PDF | 300 Pages | English
This book explains the basic elements of quantum mechanics with some treatment of the hydrogen atom, the harmonic oscillator, and angular momentum. It will concentrate on the explanation of the structure and reactivity of molecules using quantum mechanical ideas.

 
Chem1 Virtual Textbook
A Brief Review of Elementary Quantum Chemistry (PDF 50p)

PDF | 50 Pages | English
This note covers the following topics: Motivation for Quantum Mechanics, The Schrodinger Equation, Postulates of Quantum Mechanics, Some Analytically Soluble Problems, Approximate Methods, Molecular Quantum Mechanics, Solving the Electronic Eigenvalue Problem.

 
Introduction to Electronic Structure Theory

Online | NA Pages | English
This note covers the following topics: What is Electronic Structure Theory, Properties Predicted by Electronic Structure Theory, Postulates of Quantum Mechanics, Dirac Notation, Slater Determinants, Simplified Notation for the Hamiltonian, Matrix Elements of the Hamiltonian and One- and Two-Electron Integrals.

 
On the Time Evolution of Wavefunctions in Quantum Mechanics

Online | NA Pages | English
This note covers the following topics: The Classical Coupled Mass Problem, Decoupling of Equations in Quantum Mechanics, Basis Functions in Coordinate Space, Matrix Version and Dirac Notation Version.

 
Introduction to Quantum Mechanics with Applications to Chemistry

Online | NA Pages | English
This note covers the following topics: Survey Of Classical Mechanics, The Old Quantum Theory, The Schrodinger Wave Equation With The Harmonic Oscillator As An Example, The Wave Equation For A System Of Point Particles In Three Dimensions, The Hydrogen Atom, Perturbation Theory, The Variation Method And Other Approximate Methods, The Rotation And Vibration Of Molecules.

 
Modern Methods and Algorithms of Quantum Chemistry

PDF | 638 Pages | English
This book covers the following topics: Density functional theory, Ab initio molecular dynamics, Post-Hartree-Fock methods, Molecular properties, Heavy-element chemistry, Linear scaling approaches, Semiempirical and hybrid methods, Parallel programming models and tools, Numerical techniques and automatic differentiation, Industrial applications.

 
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