CEM 883 – Computational Quantum Chemistry

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Full Syllabus

Reading Assignments

Lab and Homework Assignments

Lecture Slides

Instructor Contact Information

Professor Benjamin G. Levine

Office Hours

Mondays 9:00-11:00 am in 215 Chemistry or by appointment

Meeting Time and Place

Lecture Sessions – Tues, Thurs 3:00-3:50pm, 136 Chemistry

Lab Sessions – Wed 1:00-3:50pm, 336 Chemistry

Course Content and Objectives

The goal of quantum chemistry (also known as electronic structure theory) is to use computers to approximate the electronic wave function of atoms and molecules and to extract useful information about real chemical systems from that wave function.  Such information can include equilibrium structure, thermochemical and kinetic data, and spectroscopic properties.  This course is aimed to teach students the basic skills and knowledge necessary to be researchers in quantum chemistry.  The specific goals of this course are:

1)  To introduce students to the hierarchy of methods used to approximate the electronic structure of molecules, the specific applications in which the individual methods are applicable, the circumstances in which they fail, and the reasons underlying their success or failure.

2)  To introduce students to the language and formalism of quantum chemistry.

3)  To introduce students to quantum chemical software, specifically Gaussian and Molpro.  Students will learn to write an input “deck” (file), run computations on a typical computer cluster, and interpret the resulting output.

4)  To encourage students to critically analyze and communicate their results like researchers in computational chemistry.

Course material will be presented through a combination of readings, lectures, and hands-on exercises (labs).  In general, readings will be used to present formalism; lectures will be used to underline concepts and develop intuition from the formalism; and labs will be used to teach practical skills and reinforce important concepts.  A basic understanding of undergraduate-level quantum mechanics is assumed.

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