الكيمياء الحاسوبية

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