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Computational Chemistry Lab
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
NA Pages 
Introduction to Computational Chemistry
This note covers the following topics: Organic Chemistry: organocatalysis, Bioorganic Chemistry: peptide conformation, Photochemistry and Photobiology: olefins, vision and switches.
Author(s): NA
134 Pages
Advanced Computational Chemistry Lecture notes
This note describes the following topics: Many-electron wave functions, Exact and approximate wave functions, Molecular integral evaluation, Second quantization, Hartree–Fock theory, Configuration interaction, Description of dynamical correlation, Performance of the electronic-structure models.
Author(s): Pekka Manninen
NA Pages
Computation, Simulation, and Theory in Chemistry
This note describes the following topics: The Schrodinger equation for N electrons and M nuclei of a molecule, Time Dependent Methods in Spectroscopy, Molecular Dynamics, Quantum-Based Theories of Condensed Matter, Stressed-Out Metals, Modern Electronic Structure Method.
Author(s): University of Utah
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
NA Pages
Molecular Vibrations (PDF 22p)
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.
Author(s): C. David Sherrill
22 PagesAdvertisement
