Id: 040793 Credits Min: 3 Credits Max: 3

Description

The field of computational chemistry involves the quantitative treatment of the quantum and classical depiction of atoms and molecules. The first part of the class will involve the quantum chemistry approach which will include semi-empirical theory, the Hartree-Fock model, post-Hartree-Fock models, and Density Functional Theory. Quantum chemistry calculations will be performed using the Gaussian software package. The second part will include classical dynamics of molecules using Molecular Mechanics concepts and empirical force-fields. Students will be introduced to numerical algorithms for the calculation of atomic forces and numerical schemes for the integration of Newton's equations of motion. Students will learn how to set up, initialize, and run Molecular Dynamics simulations.

Prerequisites

Pre-Req: CHEM.3440 Physical Chemistry I.

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