Course Description
An Introduction to Quantum Chemistry and Potential Energy Surfaces , Superposition, The Matrix Representation of Quantum Mechanics, and Basis Sets , The Hartree-Fock Approximation , Introduction to Wave Function-based Approaches to Electron Correlation, Configuration Interaction, Møller-Plesset Perturbation Theory, and Coupled Cluster , Basis Set Superposition Error - Density Functional Theory- Semiempirical Methods , The Valence Bond Model - Multireference Methods - Excited States , Ab Initio Molecular Dynamics , Introduction to High Performance Computing , Lab exercises will cover the following topics , The Basics of Running Gaussian and Molden , Simple Calculations on Small Molecules , Theoretical IR and NMR Spectroscopy , Dynamic Electron Correlation , Potential Energy Surfaces , Theoretical UV-VIS Spectroscopy , Students will learn to write an input file, run computations on a typical computer cluster, and interpret the resulting output.
Course ID: Chem 623
| Credit hours | Theory | Practical | Laboratory | Lecture | Studio | Contact hours | Pre-requisite | 3 | - | - |
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