CHEM 6640 Computational Chemistry:Model, Method&Mechanism (Fall: 3 )
The goal of the course is to develop skills in using computational chemistry software in the Linux operating system environment and to get a basic understanding of the underlying theory and algorithms which these computer programs are built upon. Topics covered include Linux commands and shell script programming, as well as Python script programming, basic understanding of statistical thermodynamics, potential energy surface, stationary points, conformational space, molecular mechanics, quantum chemistry (Schrodinger equation, Huckel method, LCAO-concept, Hartree-Fock and post Hartree-Fock methods, density functional theory). Computer programs such as Gaussian, Jaguar, Gamess, MacroModel and Tinker will be used during the course.
Instructor(s): Jan (Fredrik) Haeffner
Last Updated: 24-Jun-17