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Free Computational Chemistry Books

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

Computational Chemistry Books
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Lecture Notes in Computational Chemistry

PDF | 152 Pages | English
This lecture note explains the following topics related to Computational Chemistry: Basic Quantum Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory, Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation Theory, Density Functional Theory, Molecular Properties and NMR Chemical Shielding.

 
Computational Chemistry by University of Iceland

Online | NA Pages | English
This note covers the following topics: Approximate methods: Variational and perturbation methods, Systems with many electrons, Spin, Angular momentum and addition of angular momenta, Rate theory and calculations of rate constants, transition state theory, classical trajectories and quantum mechanical tunneling.

 
Computational Chemistry Lab

Online | NA Pages | English
This note describes the following topics: Theoretical background of computational chemistry, How to do a computational research project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s sea of electrons, Born-Oppenheimer Approximation, Variational Principle, Hartree-Fock Self-Consistent Field (SCF) Method.

 
Computational Chemistry Comparison and Benchmark Database

Online | NA Pages | English
This note covers the following topics: Experimental data, Calculated data, Data comparisons, Cost comparisons, Input and output files, Geometries, Vibrations, Reaction data, Entropy data, Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond dimers.

 
Molecular Vibrations (PDF 22p)

PDF | 22 Pages | English
This note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and Scaling ZPVE’s.

 
Introduction to Molecular Mechanics (PDF 43p)

PDF | 43 Pages | English
This note covers the following topics: Stretching Interactions, The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of Formation.

 
Introduction to Hartree FockMolecular Orbital Theory (PDF presentation 25p)

PDF | 25 Pages | English
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.

 
Introduction to Electron Correlation (PDF 37p)
Fundamentals of Molecular Integrals Evaluation (PDF 37p)
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