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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
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Advanced Quantum Chemistry by Patrik R. Callis

Online | NA Pages | English
Scope of this note is to explain applications of quantum mechanics to many-electron atoms and molecules, concentrating on stationary and time-dependent electronic and vibrational states. Topics covered includes: Need for quantum mechanics, Quantum concepts and understanding quantum mechanics, Brief review of operators, wavefunctions, and the Schrodinger equation with and without time, wavefunction curvature, kinetic energy, and tunneling, Nodal properties of 3D wavefunctions for various shapes, Physical relevance and the Rules of Quantum Mechanics, Variation principle, linear variation method, and perturbation limit, Born-Oppenheimer approximation, Integration of symmetry and group theory in the context of quantum mechanics, Time dependent Schrodinger Equation, Time Dependence of Probability Density, Atom-centered Density Matrix Propagation.

 
Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl

PDF | 102 Pages | English
This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.

 
Quantum Chemistry Introductory Material

Online | NA Pages | English
This note explains theoretical background in Quantum Chemistry and also provides an Overview about GAMESS Program and Applications.

 
Quantum Chemistry Molecules for Innovations

Online | 212 Pages | English
This book is devoted for the theoretical foundations and innovative applications in quantum chemistry. Topics covered includes: Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method, Composite Method Employing Pseudopotential at CCSD(T) Level, Quantum Chemical Calculations for some Isatin Thiosemicarbazones, Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA, Quantum Chemistry and Chemometrics Applied to Conformational Analysis, Charge Carrier Mobility in Phthalocyanines, Theoretical Study for High Energy Density Compounds from Cyclophosphazene.

 
Quantum Computation

Online | NA Pages | English
This note covers the following topics: quantum information theory, quantum algorithms, and quantum error correction.

 
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.

 
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.

 
Introductory Quantum Chemistry

PDF | 220 Pages | English
Main goal of this note is to introduce fundamental concepts of Quantum Mechanics with emphasis on Quantum Dynamics and its applications to the description of molecular systems and their inter actions with electromagnetic radiation.

 
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.

 
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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