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Computational Chemistry by University of Iceland
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.
Author(s): Hannes Jonsson
NA Pages 
Theoretical and Computational Biophysics
This note covers the following topics: Protein Structure and Dynamics, Statistical Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large Systems.
Author(s): University Of Illinois At Urbana-champaign
NA Pages
Lecture Notes in Computational Chemistry
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.
Author(s): Jurg Hutter
152 Pages
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.
Author(s): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Israel
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Computational Chemistry Comparison and Benchmark Database
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.
Author(s): U.S. Secretary of Commerce on behalf of the United States of America
NA Pages
Introduction to Hartree FockMolecular Orbital Theory (PDF presentation 25p)
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.
Author(s): C. David Sherrill
25 Pages
Introduction to Electron Correlation (PDF 37p)
Currently this section contains no detailed description for the page, will update this page soon.
Author(s): NA
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